[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate

C35H31N3O7 — CID 163605829

IUPAC[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate
SMILESCc1ccccc1C1(OC=O)c2ccc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)cc2Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C35H31N3O7/c1-22-6-2-3-9-28(22)35(44-21-39)29-15-12-25(36-34(40)43-20-23-10-13-26(14-11-23)38(41)42)19-31(29)45-33-27-8-5-17-37-16-4-7-24(32(27)37)18-30(33)35/h2-3,6,9-15,18-19,21H,4-5,7-8,16-17,20H2,1H3,(H,36,40)
InChIKeyHBRMROBFOOSCHL-UHFFFAOYSA-N
MW605.65 g/mol
LogP6.92
Rot. Bonds7

About [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate

[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate (PubChem CID 163605829) has the molecular formula C35H31N3O7 and a molecular weight of 605.65 g/mol. Its IUPAC name is [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate.

Molecular Properties

Compound Name[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate
PubChem CID163605829
Molecular FormulaC35H31N3O7
Molecular Weight605.65 g/mol
Exact Mass605.22
IUPAC Name[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate
SMILESCc1ccccc1C1(OC=O)c2ccc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)cc2Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C35H31N3O7/c1-22-6-2-3-9-28(22)35(44-21-39)29-15-12-25(36-34(40)43-20-23-10-13-26(14-11-23)38(41)42)19-31(29)45-33-27-8-5-17-37-16-4-7-24(32(27)37)18-30(33)35/h2-3,6,9-15,18-19,21H,4-5,7-8,16-17,20H2,1H3,(H,36,40)
InChIKeyHBRMROBFOOSCHL-UHFFFAOYSA-N
XLogP6.92
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate?
The IUPAC name of [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate (CID 163605829) is [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate.
What is the SMILES notation for [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate?
The canonical SMILES for [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate is Cc1ccccc1C1(OC=O)c2ccc(NC(=O)OCc3ccc([N+](=O)[O-])cc3)cc2Oc2c1cc1c3c2CCCN3CCC1.
What is the InChIKey of [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate?
The InChIKey is HBRMROBFOOSCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O7/c1-22-6-2-3-9-28(22)35(44-21-39)29-15-12-25(36-34(40)43-20-23-10-13-26(14-11-23)38(41)42)19-31(29)45-33-27-8-5-17-37-16-4-7-24(32(27)37)18-30(33)35/h2-3,6,9-15,18-19,21H,4-5,7-8,16-17,20H2,1H3,(H,36,40).
What are the key properties of [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate?
[10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate has a molecular weight of 605.65 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-methylphenyl)-6-[(4-nitrophenyl)methoxycarbonylamino]-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-10-yl] formate is sourced from PubChem (CID 163605829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).