7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

C29H44FN3O2 — CID 139331820

IUPAC7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN2CCCCC2O)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C29H44FN3O2/c1-21(2)22-6-9-25(10-7-22)31-15-12-29(13-16-31)26-11-8-24(30)19-23(26)20-33(28(29)35)18-17-32-14-4-3-5-27(32)34/h8,11,19,21-22,25,27,34H,3-7,9-10,12-18,20H2,1-2H3
InChIKeyRYKAJKRYWKKVAQ-UHFFFAOYSA-N
MW485.69 g/mol
LogP4.52
Rot. Bonds5

About 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 139331820) has the molecular formula C29H44FN3O2 and a molecular weight of 485.69 g/mol. Its IUPAC name is 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID139331820
Molecular FormulaC29H44FN3O2
Molecular Weight485.69 g/mol
Exact Mass485.34
IUPAC Name7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN2CCCCC2O)Cc2cc(F)ccc23)CC1
InChIInChI=1S/C29H44FN3O2/c1-21(2)22-6-9-25(10-7-22)31-15-12-29(13-16-31)26-11-8-24(30)19-23(26)20-33(28(29)35)18-17-32-14-4-3-5-27(32)34/h8,11,19,21-22,25,27,34H,3-7,9-10,12-18,20H2,1-2H3
InChIKeyRYKAJKRYWKKVAQ-UHFFFAOYSA-N
XLogP4.52
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400
Piperidine Derivative, 5p
CID 24776401
Piperidine Derivative, 5q
CID 24776402
Piperidine Derivative, 5r
CID 24776403
Piperidine Derivative, 5s
CID 24776404
Piperidine Derivative, 5t
CID 24776405
Piperidine Derivative, 5u
CID 24776406

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 139331820) is 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN2CCCCC2O)Cc2cc(F)ccc23)CC1.
What is the InChIKey of 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is RYKAJKRYWKKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN3O2/c1-21(2)22-6-9-25(10-7-22)31-15-12-29(13-16-31)26-11-8-24(30)19-23(26)20-33(28(29)35)18-17-32-14-4-3-5-27(32)34/h8,11,19,21-22,25,27,34H,3-7,9-10,12-18,20H2,1-2H3.
What are the key properties of 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 485.69 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-(2-hydroxypiperidin-1-yl)ethyl]-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 139331820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).