deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)

C78H116N16O13 — CID 158621822

About deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)

deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide) (PubChem CID 158621822) has the molecular formula C78H116N16O13 and a molecular weight of 1486.89 g/mol. Its IUPAC name is deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide).

Molecular Properties

• Compound Name: deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)
• PubChem CID: 158621822
• Molecular Formula: C78H116N16O13
• Molecular Weight: 1486.89 g/mol
• Exact Mass: 1485.90
• IUPAC Name: deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)
• SMILES: CC(C)CN.CC(C)CNC(=O)n1ccnc1.CC(C)CNC(=O)n1ccnc1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CO)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(COC(=O)NCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.O=C(n1ccnc1)n1ccnc1.[H][2H]
• InChI: InChI=1S/C29H41N3O6.C22H30N2O4.2C8H13N3O.C7H6N4O.C4H11N.H2/c1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-37-26(34)30-16-18(2)3;1-4-20-8-5-10-24-11-9-21(17(20)24)15-7-6-14(28-3)12-16(15)23(2)18(21)22(27,13-25)19(20)26;2*1-7(2)5-10-8(12)11-4-3-9-6-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-4(2)3-5;/h8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);5-8,12,17-19,25-27H,4,9-11,13H2,1-3H3;2*3-4,6-7H,5H2,1-2H3,(H,10,12);1-6H;4H,3,5H2,1-2H3;1H/t23-,24+,25+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;;;/m00...../s1/i;;;;;;1+1
• InChIKey: HYCBTBQKOZWZKF-PDSSIILVSA-N
• XLogP: 7.38
• TPSA: 349.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.89
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)?

The IUPAC name of deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide) (CID 158621822) is deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide).

What is the SMILES notation for deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)?

The canonical SMILES for deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide) is CC(C)CN.CC(C)CNC(=O)n1ccnc1.CC(C)CNC(=O)n1ccnc1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CO)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(COC(=O)NCC(C)C)[C@@H]1OC(C)=O)[C@@H]32.O=C(n1ccnc1)n1ccnc1.[H][2H].

What is the InChIKey of deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)?

The InChIKey is HYCBTBQKOZWZKF-PDSSIILVSA-N. The full InChI is InChI=1S/C29H41N3O6.C22H30N2O4.2C8H13N3O.C7H6N4O.C4H11N.H2/c1-7-27-11-8-13-32-14-12-28(23(27)32)21-10-9-20(36-6)15-22(21)31(5)24(28)29(35,25(27)38-19(4)33)17-37-26(34)30-16-18(2)3;1-4-20-8-5-10-24-11-9-21(17(20)24)15-7-6-14(28-3)12-16(15)23(2)18(21)22(27,13-25)19(20)26;2*1-7(2)5-10-8(12)11-4-3-9-6-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-4(2)3-5;/h8-11,15,18,23-25,35H,7,12-14,16-17H2,1-6H3,(H,30,34);5-8,12,17-19,25-27H,4,9-11,13H2,1-3H3;2*3-4,6-7H,5H2,1-2H3,(H,10,12);1-6H;4H,3,5H2,1-2H3;1H/t23-,24+,25+,27+,28+,29-;17-,18+,19+,20+,21+,22-;;;;;/m00...../s1/i;;;;;;1+1.

What are the key properties of deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide)?

deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide) has a molecular weight of 1486.89 g/mol, XLogP of 7.38, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;di(imidazol-1-yl)methanone;[(1R,9R,10R,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(2-methylpropylcarbamoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;(1R,9R,10R,11R,12R,19R)-12-ethyl-10-(hydroxymethyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol;2-methylpropan-1-amine;bis(N-(2-methylpropyl)imidazole-1-carboxamide) is sourced from PubChem (CID 158621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).