[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C35H35NO4 — CID 11880971

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1
InChIInChI=1S/C35H35NO4/c1-19(2)23-16-15-20(3)17-28(23)40-35(39)21-9-8-10-22(18-21)36-33(37)31-29-24-11-4-5-12-25(24)30(32(31)34(36)38)27-14-7-6-13-26(27)29/h4-14,18-20,23,28-32H,15-17H2,1-3H3/t20-,23+,28+,29?,30?,31-,32+/m0/s1
InChIKeyBFSVTJCSVHKUIS-PMPAJOMISA-N
MW533.67 g/mol
LogP6.70
Rot. Bonds4

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 11880971) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
PubChem CID11880971
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1
InChIInChI=1S/C35H35NO4/c1-19(2)23-16-15-20(3)17-28(23)40-35(39)21-9-8-10-22(18-21)36-33(37)31-29-24-11-4-5-12-25(24)30(32(31)34(36)38)27-14-7-6-13-26(27)29/h4-14,18-20,23,28-32H,15-17H2,1-3H3/t20-,23+,28+,29?,30?,31-,32+/m0/s1
InChIKeyBFSVTJCSVHKUIS-PMPAJOMISA-N
XLogP6.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121107
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330
propan-2-yl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 126360182
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124894031
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124718049
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 3274083
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23912067
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 11880971) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The InChIKey is BFSVTJCSVHKUIS-PMPAJOMISA-N. The full InChI is InChI=1S/C35H35NO4/c1-19(2)23-16-15-20(3)17-28(23)40-35(39)21-9-8-10-22(18-21)36-33(37)31-29-24-11-4-5-12-25(24)30(32(31)34(36)38)27-14-7-6-13-26(27)29/h4-14,18-20,23,28-32H,15-17H2,1-3H3/t20-,23+,28+,29?,30?,31-,32+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 533.67 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 11880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).