13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C27H33N4O5P — CID 70701340

IUPAC13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC
InChIInChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3
InChIKeyYVBXNGRTCURFDW-UHFFFAOYSA-N
MW524.56 g/mol
LogP5.61
Rot. Bonds11

About 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 70701340) has the molecular formula C27H33N4O5P and a molecular weight of 524.56 g/mol. Its IUPAC name is 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID70701340
Molecular FormulaC27H33N4O5P
Molecular Weight524.56 g/mol
Exact Mass524.22
IUPAC Name13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC
InChIInChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3
InChIKeyYVBXNGRTCURFDW-UHFFFAOYSA-N
XLogP5.61
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Related Compounds

Amg-487
CID 24957182
Dipyridodiazepinone deriv. 61
CID 463188
Dipyridodiazepinone deriv. 36
CID 463556
Dipyridodiazepinone deriv. 37
CID 463557
Methyl 4-({5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)benzoate
CID 470684
Dipyridodiazepinone deriv. 40
CID 463560
Dipyridodiazepinone deriv. 56
CID 463576
Dipyridodiazepinone deriv. 57
CID 463577
Nevirapin 4-substituted deriv. 4c
CID 464523
Nevirapin 4-substituted deriv. 4p
CID 464536
Nevirapin 4-substituted deriv. 4r
CID 464538
Nevirapin 4-substituted deriv. 4u
CID 464541

Frequently Asked Questions

What is the IUPAC name of 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 70701340) is 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC.
What is the InChIKey of 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is YVBXNGRTCURFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3.
What are the key properties of 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 524.56 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 70701340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).