8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C25H26ClN5O3 — CID 142584992

IUPAC8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N)cc4Cl)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H26ClN5O3/c1-34-22-13-18(3-5-19(22)16-14-28-29-15-16)31-11-8-25(24(31)33)6-9-30(10-7-25)23(32)20-4-2-17(27)12-21(20)26/h2-5,12-15H,6-11,27H2,1H3,(H,28,29)
InChIKeyZUFBQLQUVXJTLZ-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.98
Rot. Bonds4

About 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142584992) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142584992
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4ccc(N)cc4Cl)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H26ClN5O3/c1-34-22-13-18(3-5-19(22)16-14-28-29-15-16)31-11-8-25(24(31)33)6-9-30(10-7-25)23(32)20-4-2-17(27)12-21(20)26/h2-5,12-15H,6-11,27H2,1H3,(H,28,29)
InChIKeyZUFBQLQUVXJTLZ-UHFFFAOYSA-N
XLogP3.98
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 142584992) is 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N)cc4Cl)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ZUFBQLQUVXJTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-34-22-13-18(3-5-19(22)16-14-28-29-15-16)31-11-8-25(24(31)33)6-9-30(10-7-25)23(32)20-4-2-17(27)12-21(20)26/h2-5,12-15H,6-11,27H2,1H3,(H,28,29).
What are the key properties of 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 479.97 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-2-chlorobenzoyl)-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142584992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).