9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one

C33H43NO — CID 123255330

IUPAC9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one
SMILES[H]/N=C(/Cc1ccc2c(c1)C(CC1CCCC1)CC(=O)C=C2)c1ccc(C(CCC)CCCC)cc1
InChIInChI=1S/C33H43NO/c1-3-5-11-26(8-4-2)27-14-16-29(17-15-27)33(34)22-25-12-13-28-18-19-31(35)23-30(32(28)21-25)20-24-9-6-7-10-24/h12-19,21,24,26,30,34H,3-11,20,22-23H2,1-2H3/b34-33-
InChIKeyNQDUWVWELAXENR-YHZPTAEISA-N
MW469.71 g/mol
LogP9.02
Rot. Bonds11

About 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one

9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one (PubChem CID 123255330) has the molecular formula C33H43NO and a molecular weight of 469.71 g/mol. Its IUPAC name is 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one
PubChem CID123255330
Molecular FormulaC33H43NO
Molecular Weight469.71 g/mol
Exact Mass469.33
IUPAC Name9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one
SMILES[H]/N=C(/Cc1ccc2c(c1)C(CC1CCCC1)CC(=O)C=C2)c1ccc(C(CCC)CCCC)cc1
InChIInChI=1S/C33H43NO/c1-3-5-11-26(8-4-2)27-14-16-29(17-15-27)33(34)22-25-12-13-28-18-19-31(35)23-30(32(28)21-25)20-24-9-6-7-10-24/h12-19,21,24,26,30,34H,3-11,20,22-23H2,1-2H3/b34-33-
InChIKeyNQDUWVWELAXENR-YHZPTAEISA-N
XLogP9.02
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one with MolForge

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Related Compounds

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Phenanthrenchinonimid
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CID 57285368
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CID 91536986
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CID 123486508
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CID 123830906
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CID 124034518
(4Z)-6-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[(E)-6-[3-fluoro-4-(4-iminocyclooctyl)phenyl]-4-methylhex-3-enylidene]-5-methylidenecyclohept-2-en-1-one
CID 144225574
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CID 167054820
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CID 167054869
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CID 177342765

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one?
The IUPAC name of 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one (CID 123255330) is 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one.
What is the SMILES notation for 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one?
The canonical SMILES for 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one is [H]/N=C(/Cc1ccc2c(c1)C(CC1CCCC1)CC(=O)C=C2)c1ccc(C(CCC)CCCC)cc1.
What is the InChIKey of 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one?
The InChIKey is NQDUWVWELAXENR-YHZPTAEISA-N. The full InChI is InChI=1S/C33H43NO/c1-3-5-11-26(8-4-2)27-14-16-29(17-15-27)33(34)22-25-12-13-28-18-19-31(35)23-30(32(28)21-25)20-24-9-6-7-10-24/h12-19,21,24,26,30,34H,3-11,20,22-23H2,1-2H3/b34-33-.
What are the key properties of 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one?
9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one has a molecular weight of 469.71 g/mol, XLogP of 9.02, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopentylmethyl)-2-[2-imino-2-(4-octan-4-ylphenyl)ethyl]-8,9-dihydrobenzo[7]annulen-7-one is sourced from PubChem (CID 123255330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).