9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C34H25NO — CID 154952289

IUPAC9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCC/C=C\c1c(C)ccc2ccc(-c3ccc4c5ccccc5c(=O)n5c6ccccc6c3c45)cc12
InChIInChI=1S/C34H25NO/c1-3-4-9-24-21(2)14-15-22-16-17-23(20-30(22)24)25-18-19-27-26-10-5-6-11-28(26)34(36)35-31-13-8-7-12-29(31)32(25)33(27)35/h4-20H,3H2,1-2H3/b9-4-
InChIKeyYLCDHVFSHNUBEK-WTKPLQERSA-N
MW463.58 g/mol
LogP8.75
Rot. Bonds3

About 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 154952289) has the molecular formula C34H25NO and a molecular weight of 463.58 g/mol. Its IUPAC name is 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID154952289
Molecular FormulaC34H25NO
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCC/C=C\c1c(C)ccc2ccc(-c3ccc4c5ccccc5c(=O)n5c6ccccc6c3c45)cc12
InChIInChI=1S/C34H25NO/c1-3-4-9-24-21(2)14-15-22-16-17-23(20-30(22)24)25-18-19-27-26-10-5-6-11-28(26)34(36)35-31-13-8-7-12-29(31)32(25)33(27)35/h4-20H,3H2,1-2H3/b9-4-
InChIKeyYLCDHVFSHNUBEK-WTKPLQERSA-N
XLogP8.75
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 154952289) is 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is CC/C=C\c1c(C)ccc2ccc(-c3ccc4c5ccccc5c(=O)n5c6ccccc6c3c45)cc12.
What is the InChIKey of 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is YLCDHVFSHNUBEK-WTKPLQERSA-N. The full InChI is InChI=1S/C34H25NO/c1-3-4-9-24-21(2)14-15-22-16-17-23(20-30(22)24)25-18-19-27-26-10-5-6-11-28(26)34(36)35-31-13-8-7-12-29(31)32(25)33(27)35/h4-20H,3H2,1-2H3/b9-4-.
What are the key properties of 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 463.58 g/mol, XLogP of 8.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[(Z)-but-1-enyl]-7-methylnaphthalen-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 154952289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).