4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one

C30H39N7O4 — CID 155922188

IUPAC4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(C(=O)CCN2CCCC2=O)CC3)c1
InChIInChI=1S/C30H39N7O4/c1-41-24-5-2-4-23(16-24)34-28-29(40)37(25-8-7-21(17-31-25)22-18-32-33-19-22)20-30(28)10-14-36(15-11-30)27(39)9-13-35-12-3-6-26(35)38/h2,4-5,7-8,16-17,22,28,32-34H,3,6,9-15,18-20H2,1H3
InChIKeyPEEZTQRQUJNPQH-UHFFFAOYSA-N
MW561.69 g/mol
LogP1.73
Rot. Bonds8

About 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one

4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 155922188) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID155922188
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Name4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCOc1cccc(NC2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(C(=O)CCN2CCCC2=O)CC3)c1
InChIInChI=1S/C30H39N7O4/c1-41-24-5-2-4-23(16-24)34-28-29(40)37(25-8-7-21(17-31-25)22-18-32-33-19-22)20-30(28)10-14-36(15-11-30)27(39)9-13-35-12-3-6-26(35)38/h2,4-5,7-8,16-17,22,28,32-34H,3,6,9-15,18-20H2,1H3
InChIKeyPEEZTQRQUJNPQH-UHFFFAOYSA-N
XLogP1.73
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3-methoxyanilino)-8-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155922187
1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922134
8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 139547220
1-[3-[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133120095
8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922100
2-(2-hydroxy-2-methylpropanoyl)-8-(3-methoxyanilino)-6-[4-(1H-pyrazol-4-yl)phenyl]-2,6-diazaspiro[3.4]octan-7-one
CID 139547283
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110079750
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
(2S)-N-(3-methoxyphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
CID 95708222
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
2-(3-methoxyphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722800

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one (CID 155922188) is 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one is COc1cccc(NC2C(=O)N(c3ccc(C4CNNC4)cn3)CC23CCN(C(=O)CCN2CCCC2=O)CC3)c1.
What is the InChIKey of 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is PEEZTQRQUJNPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-41-24-5-2-4-23(16-24)34-28-29(40)37(25-8-7-21(17-31-25)22-18-32-33-19-22)20-30(28)10-14-36(15-11-30)27(39)9-13-35-12-3-6-26(35)38/h2,4-5,7-8,16-17,22,28,32-34H,3,6,9-15,18-20H2,1H3.
What are the key properties of 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one?
4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 561.69 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-(5-pyrazolidin-4-yl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 155922188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).