methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C37H42N2O4 — CID 67344945

About methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 67344945) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 67344945
• Molecular Formula: C37H42N2O4
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.31
• IUPAC Name: methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@H](OCC1CCCN1Cc1ccccc1)COc1ccccc1-3
• InChI: InChI=1S/C37H42N2O4/c1-41-37(40)28-18-19-31-33(21-28)39-23-30(42-24-29-15-10-20-38(29)22-26-11-4-2-5-12-26)25-43-34-17-9-8-16-32(34)36(39)35(31)27-13-6-3-7-14-27/h2,4-5,8-9,11-12,16-19,21,27,29-30H,3,6-7,10,13-15,20,22-25H2,1H3/t29?,30-/m0/s1
• InChIKey: MFRNYNRBCVQSGE-ZSXSBBPPSA-N
• XLogP: 7.58
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 67344945) is methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@H](OCC1CCCN1Cc1ccccc1)COc1ccccc1-3.

What is the InChIKey of methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is MFRNYNRBCVQSGE-ZSXSBBPPSA-N. The full InChI is InChI=1S/C37H42N2O4/c1-41-37(40)28-18-19-31-33(21-28)39-23-30(42-24-29-15-10-20-38(29)22-26-11-4-2-5-12-26)25-43-34-17-9-8-16-32(34)36(39)35(31)27-13-6-3-7-14-27/h2,4-5,8-9,11-12,16-19,21,27,29-30H,3,6-7,10,13-15,20,22-25H2,1H3/t29?,30-/m0/s1.

What are the key properties of methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 578.75 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 67344945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).