[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate

C24H23N7O7 — CID 142470536

IUPAC[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate
SMILESC/N=C(\NOC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@@H]1c2c(cnn2C)C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H23N7O7/c1-25-22(27-38-24(33)37-17-10-8-16(9-11-17)31(34)35)21-20-18(12-26-28(20)2)19-13-29(21)23(32)30(19)36-14-15-6-4-3-5-7-15/h3-12,19,21H,13-14H2,1-2H3,(H,25,27)/t19?,21-/m0/s1
InChIKeyVKCOCRKQRPMMNY-QWAKEFERSA-N
MW521.49 g/mol
LogP3.04
Rot. Bonds6

About [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate

[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate (PubChem CID 142470536) has the molecular formula C24H23N7O7 and a molecular weight of 521.49 g/mol. Its IUPAC name is [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate
PubChem CID142470536
Molecular FormulaC24H23N7O7
Molecular Weight521.49 g/mol
Exact Mass521.17
IUPAC Name[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate
SMILESC/N=C(\NOC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@@H]1c2c(cnn2C)C2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H23N7O7/c1-25-22(27-38-24(33)37-17-10-8-16(9-11-17)31(34)35)21-20-18(12-26-28(20)2)19-13-29(21)23(32)30(19)36-14-15-6-4-3-5-7-15/h3-12,19,21H,13-14H2,1-2H3,(H,25,27)/t19?,21-/m0/s1
InChIKeyVKCOCRKQRPMMNY-QWAKEFERSA-N
XLogP3.04
TPSA153.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate?
The IUPAC name of [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate (CID 142470536) is [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate.
What is the SMILES notation for [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate?
The canonical SMILES for [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate is C/N=C(\NOC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@@H]1c2c(cnn2C)C2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate?
The InChIKey is VKCOCRKQRPMMNY-QWAKEFERSA-N. The full InChI is InChI=1S/C24H23N7O7/c1-25-22(27-38-24(33)37-17-10-8-16(9-11-17)31(34)35)21-20-18(12-26-28(20)2)19-13-29(21)23(32)30(19)36-14-15-6-4-3-5-7-15/h3-12,19,21H,13-14H2,1-2H3,(H,25,27)/t19?,21-/m0/s1.
What are the key properties of [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate?
[[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate has a molecular weight of 521.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-methyl-C-[(7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate is sourced from PubChem (CID 142470536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).