N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C32H39N5O2 — CID 70246387

IUPACN-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C32H39N5O2/c33-28-15-6-7-16-29(28)34-30(38)22-36-23-37(26-12-2-1-3-13-26)32(31(36)39)17-19-35(20-18-32)21-25-11-8-10-24-9-4-5-14-27(24)25/h1-5,8-14,28-29H,6-7,15-23,33H2,(H,34,38)/t28-,29-/m1/s1
InChIKeyNTKFSWRCLJRYAP-FQLXRVMXSA-N
MW525.70 g/mol
LogP3.87
Rot. Bonds6

About N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 70246387) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
PubChem CID70246387
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESN[C@@H]1CCCC[C@H]1NC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIInChI=1S/C32H39N5O2/c33-28-15-6-7-16-29(28)34-30(38)22-36-23-37(26-12-2-1-3-13-26)32(31(36)39)17-19-35(20-18-32)21-25-11-8-10-24-9-4-5-14-27(24)25/h1-5,8-14,28-29H,6-7,15-23,33H2,(H,34,38)/t28-,29-/m1/s1
InChIKeyNTKFSWRCLJRYAP-FQLXRVMXSA-N
XLogP3.87
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 70246387) is N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is N[C@@H]1CCCC[C@H]1NC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is NTKFSWRCLJRYAP-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H39N5O2/c33-28-15-6-7-16-29(28)34-30(38)22-36-23-37(26-12-2-1-3-13-26)32(31(36)39)17-19-35(20-18-32)21-25-11-8-10-24-9-4-5-14-27(24)25/h1-5,8-14,28-29H,6-7,15-23,33H2,(H,34,38)/t28-,29-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 70246387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).