11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine

C27H25N7O — CID 4993587

IUPAC11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
SMILES[H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1c(c(C)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C27H25N7O/c1-19-22-23(20-9-4-2-5-10-20)24-25(28)33(15-8-14-32-16-13-29-17-32)18-30-26(24)35-27(22)34(31-19)21-11-6-3-7-12-21/h2-7,9-13,16-18,23,28H,8,14-15H2,1H3/b28-25-
InChIKeyAGJVRNOKTCFGKE-FVDSYPCUSA-N
MW463.55 g/mol
LogP4.43
Rot. Bonds6

About 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine

11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine (PubChem CID 4993587) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine.

Molecular Properties

Compound Name11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
PubChem CID4993587
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
SMILES[H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1c(c(C)nn1-c1ccccc1)C2c1ccccc1
InChIInChI=1S/C27H25N7O/c1-19-22-23(20-9-4-2-5-10-20)24-25(28)33(15-8-14-32-16-13-29-17-32)18-30-26(24)35-27(22)34(31-19)21-11-6-3-7-12-21/h2-7,9-13,16-18,23,28H,8,14-15H2,1H3/b28-25-
InChIKeyAGJVRNOKTCFGKE-FVDSYPCUSA-N
XLogP4.43
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine with MolForge

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Related Compounds

3-(10-imino-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-11-yl)propan-1-ol
CID 3749665
(8R)-11-benzyl-8-(4-methoxyphenyl)-6-methyl-4-phenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine
CID 98169026
(18S)-18-(3,4-dimethoxyphenyl)-15-(3-imidazol-1-ylpropyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 98173203
3-(16-imino-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-15-yl)propan-1-ol
CID 4556252
4-imino-3-(3-morpholin-4-ylpropyl)-5-phenyl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 4612717
(16S)-14-methyl-4-(2-methylphenyl)-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969379
3-butyl-4-imino-5-pyridin-3-yl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 4971886
3-[(11R)-13-imino-11-phenyl-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]propan-1-ol
CID 98118963
3-(3-hydroxypropyl)-4-imino-5-pyridin-3-yl-5H-chromeno[2,3-d]pyrimidin-8-ol
CID 4901173
16-(4-chlorophenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4888627
(16S)-16-(4-chlorophenyl)-4,14-dimethyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40941437
4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4040285

Frequently Asked Questions

What is the IUPAC name of 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The IUPAC name of 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine (CID 4993587) is 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine.
What is the SMILES notation for 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The canonical SMILES for 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine is [H]/N=c1/c2c(ncn1CCCn1ccnc1)Oc1c(c(C)nn1-c1ccccc1)C2c1ccccc1.
What is the InChIKey of 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
The InChIKey is AGJVRNOKTCFGKE-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H25N7O/c1-19-22-23(20-9-4-2-5-10-20)24-25(28)33(15-8-14-32-16-13-29-17-32)18-30-26(24)35-27(22)34(31-19)21-11-6-3-7-12-21/h2-7,9-13,16-18,23,28H,8,14-15H2,1H3/b28-25-.
What are the key properties of 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine?
11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine has a molecular weight of 463.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-imidazol-1-ylpropyl)-6-methyl-4,8-diphenyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5,12-tetraen-10-imine is sourced from PubChem (CID 4993587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).