N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide

C35H43N5O3 — CID 175835547

IUPACN-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C35H43N5O3/c1-2-32(41)37-29-16-20-40(31(21-29)27-13-7-4-8-14-27)34(43)38-19-15-28(35(24-38)17-9-10-18-35)23-39-25-36-30(22-33(39)42)26-11-5-3-6-12-26/h3-8,11-14,22,25,28-29,31H,2,9-10,15-21,23-24H2,1H3,(H,37,41)/t28-,29+,31-/m0/s1
InChIKeyCNJWPRNLCMOJNX-FLBADVGZSA-N
MW581.76 g/mol
LogP5.64
Rot. Bonds6

About N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide

N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide (PubChem CID 175835547) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
PubChem CID175835547
Molecular FormulaC35H43N5O3
Molecular Weight581.76 g/mol
Exact Mass581.34
IUPAC NameN-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
SMILESCCC(=O)N[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIInChI=1S/C35H43N5O3/c1-2-32(41)37-29-16-20-40(31(21-29)27-13-7-4-8-14-27)34(43)38-19-15-28(35(24-38)17-9-10-18-35)23-39-25-36-30(22-33(39)42)26-11-5-3-6-12-26/h3-8,11-14,22,25,28-29,31H,2,9-10,15-21,23-24H2,1H3,(H,37,41)/t28-,29+,31-/m0/s1
InChIKeyCNJWPRNLCMOJNX-FLBADVGZSA-N
XLogP5.64
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide?
The IUPAC name of N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide (CID 175835547) is N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide.
What is the SMILES notation for N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide?
The canonical SMILES for N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide is CCC(=O)N[C@@H]1CCN(C(=O)N2CC[C@@H](Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1.
What is the InChIKey of N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide?
The InChIKey is CNJWPRNLCMOJNX-FLBADVGZSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-2-32(41)37-29-16-20-40(31(21-29)27-13-7-4-8-14-27)34(43)38-19-15-28(35(24-38)17-9-10-18-35)23-39-25-36-30(22-33(39)42)26-11-5-3-6-12-26/h3-8,11-14,22,25,28-29,31H,2,9-10,15-21,23-24H2,1H3,(H,37,41)/t28-,29+,31-/m0/s1.
What are the key properties of N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide?
N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide has a molecular weight of 581.76 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide is sourced from PubChem (CID 175835547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).