[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone

C30H40N4O2 — CID 58548951

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H40N4O2/c1-36-28-13-12-24-26(33-28)18-32-20-30(24)19-31-17-25(30)29(35)34-15-14-23(21-8-4-2-5-9-21)16-27(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25,27,31-32H,3,6-7,10-11,14-20H2,1H3/t23-,25+,27+,30-/m1/s1
InChIKeyDEOBSSNIFMNTRQ-LWQGNWNJSA-N
MW488.68 g/mol
LogP4.01
Rot. Bonds4

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58548951) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58548951
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C30H40N4O2/c1-36-28-13-12-24-26(33-28)18-32-20-30(24)19-31-17-25(30)29(35)34-15-14-23(21-8-4-2-5-9-21)16-27(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25,27,31-32H,3,6-7,10-11,14-20H2,1H3/t23-,25+,27+,30-/m1/s1
InChIKeyDEOBSSNIFMNTRQ-LWQGNWNJSA-N
XLogP4.01
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone (CID 58548951) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone is COc1ccc2c(n1)CNC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is DEOBSSNIFMNTRQ-LWQGNWNJSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-36-28-13-12-24-26(33-28)18-32-20-30(24)19-31-17-25(30)29(35)34-15-14-23(21-8-4-2-5-9-21)16-27(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-23,25,27,31-32H,3,6-7,10-11,14-20H2,1H3/t23-,25+,27+,30-/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 488.68 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58548951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).