2-pyrrolidin-1-yl-2H-heptaphen-1-one

C34H25NO — CID 146021204

IUPAC2-pyrrolidin-1-yl-2H-heptaphen-1-one
SMILESO=C1c2cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc3cc2C=CC1N1CCCC1
InChIInChI=1S/C34H25NO/c36-34-32-20-29-19-31-24(16-27(29)17-25(32)9-10-33(34)35-11-3-4-12-35)8-7-23-15-26-13-21-5-1-2-6-22(21)14-28(26)18-30(23)31/h1-2,5-10,13-20,33H,3-4,11-12H2
InChIKeyZQXLCKKJZJABHJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP8.13
Rot. Bonds1

About 2-pyrrolidin-1-yl-2H-heptaphen-1-one

2-pyrrolidin-1-yl-2H-heptaphen-1-one (PubChem CID 146021204) has the molecular formula C34H25NO and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-2H-heptaphen-1-one.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-2H-heptaphen-1-one
PubChem CID146021204
Molecular FormulaC34H25NO
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name2-pyrrolidin-1-yl-2H-heptaphen-1-one
SMILESO=C1c2cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc3cc2C=CC1N1CCCC1
InChIInChI=1S/C34H25NO/c36-34-32-20-29-19-31-24(16-27(29)17-25(32)9-10-33(34)35-11-3-4-12-35)8-7-23-15-26-13-21-5-1-2-6-22(21)14-28(26)18-30(23)31/h1-2,5-10,13-20,33H,3-4,11-12H2
InChIKeyZQXLCKKJZJABHJ-UHFFFAOYSA-N
XLogP8.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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ZM-39923
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ZM 39923-hydrochloride
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TH-Pvp
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2-(4-Benzylpiperidin-1-yl)-1-naphthalen-2-ylethanone;hydrochloride
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N-{(rac)-1-[(6-Fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}biphenyl-2-carboxamide
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1-(2-Naphthyl)-2-(1-piperidinyl)-1-propanone hydrochloride
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1-(5-Tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
CID 52947756
4-(4-Benzylpiperidin-1-yl)-1-naphthalen-2-ylbutan-1-one;hydrochloride
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3-(4-Benzylpiperidin-1-yl)-1-naphthalen-2-ylpropan-1-one;hydrochloride
CID 145990099
6-phenyl-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18794511
2-(Diethylamino)-1-(naphthalen-2-yl)propan-1-one--hydrogen chloride (1/1)
CID 2845129

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-2H-heptaphen-1-one?
The IUPAC name of 2-pyrrolidin-1-yl-2H-heptaphen-1-one (CID 146021204) is 2-pyrrolidin-1-yl-2H-heptaphen-1-one.
What is the SMILES notation for 2-pyrrolidin-1-yl-2H-heptaphen-1-one?
The canonical SMILES for 2-pyrrolidin-1-yl-2H-heptaphen-1-one is O=C1c2cc3cc4c(ccc5cc6cc7ccccc7cc6cc54)cc3cc2C=CC1N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-2H-heptaphen-1-one?
The InChIKey is ZQXLCKKJZJABHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO/c36-34-32-20-29-19-31-24(16-27(29)17-25(32)9-10-33(34)35-11-3-4-12-35)8-7-23-15-26-13-21-5-1-2-6-22(21)14-28(26)18-30(23)31/h1-2,5-10,13-20,33H,3-4,11-12H2.
What are the key properties of 2-pyrrolidin-1-yl-2H-heptaphen-1-one?
2-pyrrolidin-1-yl-2H-heptaphen-1-one has a molecular weight of 463.58 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-2H-heptaphen-1-one is sourced from PubChem (CID 146021204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).