1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

C30H42N6O — CID 130202950

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCN(c3cncnc3)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C30H42N6O/c1-33(2)30(26-6-4-3-5-7-26)14-12-29(13-15-30)22-35(28(37)36(29)21-24-8-9-24)20-25-10-16-34(17-11-25)27-18-31-23-32-19-27/h3-7,18-19,23-25H,8-17,20-22H2,1-2H3
InChIKeyFEADKIBOZKXXHU-UHFFFAOYSA-N
MW502.71 g/mol
LogP4.61
Rot. Bonds7

About 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202950) has the molecular formula C30H42N6O and a molecular weight of 502.71 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202950
Molecular FormulaC30H42N6O
Molecular Weight502.71 g/mol
Exact Mass502.34
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCN(c3cncnc3)CC1)C(=O)N2CC1CC1
InChIInChI=1S/C30H42N6O/c1-33(2)30(26-6-4-3-5-7-26)14-12-29(13-15-30)22-35(28(37)36(29)21-24-8-9-24)20-25-10-16-34(17-11-25)27-18-31-23-32-19-27/h3-7,18-19,23-25H,8-17,20-22H2,1-2H3
InChIKeyFEADKIBOZKXXHU-UHFFFAOYSA-N
XLogP4.61
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202950) is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC1CCN(c3cncnc3)CC1)C(=O)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is FEADKIBOZKXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O/c1-33(2)30(26-6-4-3-5-7-26)14-12-29(13-15-30)22-35(28(37)36(29)21-24-8-9-24)20-25-10-16-34(17-11-25)27-18-31-23-32-19-27/h3-7,18-19,23-25H,8-17,20-22H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 502.71 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).