(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one

C23H29N3O2 — CID 127045754

IUPAC(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3NCCCc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-25-19-14-17-11-6-12-21(27)22(18(17)15-20(19)26(2)23(25)28)24-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,14-15,21-22,24,27H,6-7,10-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyDQRFNWSYEZDRFE-FGZHOGPDSA-N
MW379.50 g/mol
LogP2.84
Rot. Bonds5

About (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one

(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one (PubChem CID 127045754) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one.

Molecular Properties

Compound Name(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
PubChem CID127045754
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3NCCCc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-25-19-14-17-11-6-12-21(27)22(18(17)15-20(19)26(2)23(25)28)24-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,14-15,21-22,24,27H,6-7,10-13H2,1-2H3/t21-,22-/m1/s1
InChIKeyDQRFNWSYEZDRFE-FGZHOGPDSA-N
XLogP2.84
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The IUPAC name of (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one (CID 127045754) is (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one.
What is the SMILES notation for (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The canonical SMILES for (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one is Cn1c(=O)n(C)c2cc3c(cc21)CCC[C@@H](O)[C@@H]3NCCCc1ccccc1.
What is the InChIKey of (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
The InChIKey is DQRFNWSYEZDRFE-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-25-19-14-17-11-6-12-21(27)22(18(17)15-20(19)26(2)23(25)28)24-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,14-15,21-22,24,27H,6-7,10-13H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one?
(5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one has a molecular weight of 379.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-hydroxy-1,3-dimethyl-5-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[f]benzimidazol-2-one is sourced from PubChem (CID 127045754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).