N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride

About N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride

N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 69209909) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name	N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride
PubChem CID	69209909
Molecular Formula	C29H38ClN5O4
Molecular Weight	556.11 g/mol
Exact Mass	555.26
IUPAC Name	N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride
SMILES	COc1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCCC4)c4ccccc4)CC3)C2=O)cc1.Cl
InChI	InChI=1S/C29H37N5O4.ClH/c1-38-24-11-9-22(10-12-24)21-34-26(35)29(31-28(34)37)14-19-32(20-15-29)18-13-25(23-7-3-2-4-8-23)30-27(36)33-16-5-6-17-33;/h2-4,7-12,25H,5-6,13-21H2,1H3,(H,30,36)(H,31,37);1H/t25-;/m0./s1
InChIKey	SOMWTYLRJMUBIK-UQIIZPHYSA-N
XLogP	3.94
TPSA	94.22 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride?

The IUPAC name of N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride (CID 69209909) is N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride is COc1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)N4CCCC4)c4ccccc4)CC3)C2=O)cc1.Cl.

What is the InChIKey of N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride?

The InChIKey is SOMWTYLRJMUBIK-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H37N5O4.ClH/c1-38-24-11-9-22(10-12-24)21-34-26(35)29(31-28(34)37)14-19-32(20-15-29)18-13-25(23-7-3-2-4-8-23)30-27(36)33-16-5-6-17-33;/h2-4,7-12,25H,5-6,13-21H2,1H3,(H,30,36)(H,31,37);1H/t25-;/m0./s1.

What are the key properties of N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride?

N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 556.11 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 69209909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).