6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen

C52H58N12O4 — CID 142542555

IUPAC6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen
SMILESCC.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.[H]/N=C1/c2cccc(n2)NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccc2OCCCCN1/C=N/[H].[H][H].[H][H]
InChIInChI=1S/C26H26N6O2.C24H22N6O2.C2H6.2H2/c27-16-32-12-1-2-13-34-23-11-9-18(19-8-10-21(29-15-19)17-6-7-17)14-20(23)26(33)31-24-5-3-4-22(30-24)25(32)28;1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;1-2;;/h3-5,8-11,14-17,27-28H,1-2,6-7,12-13H2,(H,30,31,33);4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);1-2H3;2*1H/b27-16+,28-25-;;;;
InChIKeyBQQKHDXTWHKYJZ-GNWPMQDSSA-N
MW915.12 g/mol
LogP10.33
Rot. Bonds4

About 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen

6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen (PubChem CID 142542555) has the molecular formula C52H58N12O4 and a molecular weight of 915.12 g/mol. Its IUPAC name is 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen.

Molecular Properties

Compound Name6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen
PubChem CID142542555
Molecular FormulaC52H58N12O4
Molecular Weight915.12 g/mol
Exact Mass914.47
IUPAC Name6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen
SMILESCC.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.[H]/N=C1/c2cccc(n2)NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccc2OCCCCN1/C=N/[H].[H][H].[H][H]
InChIInChI=1S/C26H26N6O2.C24H22N6O2.C2H6.2H2/c27-16-32-12-1-2-13-34-23-11-9-18(19-8-10-21(29-15-19)17-6-7-17)14-20(23)26(33)31-24-5-3-4-22(30-24)25(32)28;1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;1-2;;/h3-5,8-11,14-17,27-28H,1-2,6-7,12-13H2,(H,30,31,33);4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);1-2H3;2*1H/b27-16+,28-25-;;;;
InChIKeyBQQKHDXTWHKYJZ-GNWPMQDSSA-N
XLogP10.33
TPSA209.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.12
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen with MolForge

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Related Compounds

(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411827
15-(1-Methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458448
15-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458674
(10S)-10-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411816
(9R)-9-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411860
US11168095, Example 18
CID 142411901
(7S)-14-fluoro-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411956
14-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411973
(7R)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142411991
11-Oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 142412044
12-Oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,13,15,17,21,23-octaen-19-one
CID 142412072

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen?
The IUPAC name of 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen (CID 142542555) is 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen.
What is the SMILES notation for 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen?
The canonical SMILES for 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen is CC.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1.[H]/N=C1/c2cccc(n2)NC(=O)c2cc(-c3ccc(C4CC4)nc3)ccc2OCCCCN1/C=N/[H].[H][H].[H][H].
What is the InChIKey of 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen?
The InChIKey is BQQKHDXTWHKYJZ-GNWPMQDSSA-N. The full InChI is InChI=1S/C26H26N6O2.C24H22N6O2.C2H6.2H2/c27-16-32-12-1-2-13-34-23-11-9-18(19-8-10-21(29-15-19)17-6-7-17)14-20(23)26(33)31-24-5-3-4-22(30-24)25(32)28;1-16-7-8-18(14-25-16)17-9-10-21-19(13-17)24(31)28-22-6-4-5-20(27-22)23-29-26-15-30(23)11-2-3-12-32-21;1-2;;/h3-5,8-11,14-17,27-28H,1-2,6-7,12-13H2,(H,30,31,33);4-10,13-15H,2-3,11-12H2,1H3,(H,27,28,31);1-2H3;2*1H/b27-16+,28-25-;;;;.
What are the key properties of 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen?
6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen has a molecular weight of 915.12 g/mol, XLogP of 10.33, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-cyclopropyl-3-pyridinyl)-16-imino-15-methanimidoyl-10-oxa-2,15,21-triazatricyclo[15.3.1.04,9]henicosa-1(20),4(9),5,7,17(21),18-hexaen-3-one;ethane;15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;molecular hydrogen is sourced from PubChem (CID 142542555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).