[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone

C31H38N6OS — CID 158739515

IUPAC[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
SMILESCc1ccsc1CN1CCC2(CC1)CCN(C(=O)c1ccc(CN(CC3=NC=CC3)Cc3ncc[nH]3)cc1)C2
InChIInChI=1S/C31H38N6OS/c1-24-8-18-39-28(24)21-35-15-9-31(10-16-35)11-17-37(23-31)30(38)26-6-4-25(5-7-26)19-36(20-27-3-2-12-32-27)22-29-33-13-14-34-29/h2,4-8,12-14,18H,3,9-11,15-17,19-23H2,1H3,(H,33,34)
InChIKeyIMCNXDXEZWPTTL-UHFFFAOYSA-N
MW542.75 g/mol
LogP5.27
Rot. Bonds9

About [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone

[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 158739515) has the molecular formula C31H38N6OS and a molecular weight of 542.75 g/mol. Its IUPAC name is [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
PubChem CID158739515
Molecular FormulaC31H38N6OS
Molecular Weight542.75 g/mol
Exact Mass542.28
IUPAC Name[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
SMILESCc1ccsc1CN1CCC2(CC1)CCN(C(=O)c1ccc(CN(CC3=NC=CC3)Cc3ncc[nH]3)cc1)C2
InChIInChI=1S/C31H38N6OS/c1-24-8-18-39-28(24)21-35-15-9-31(10-16-35)11-17-37(23-31)30(38)26-6-4-25(5-7-26)19-36(20-27-3-2-12-32-27)22-29-33-13-14-34-29/h2,4-8,12-14,18H,3,9-11,15-17,19-23H2,1H3,(H,33,34)
InChIKeyIMCNXDXEZWPTTL-UHFFFAOYSA-N
XLogP5.27
TPSA67.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone (CID 158739515) is [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone is Cc1ccsc1CN1CCC2(CC1)CCN(C(=O)c1ccc(CN(CC3=NC=CC3)Cc3ncc[nH]3)cc1)C2.
What is the InChIKey of [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The InChIKey is IMCNXDXEZWPTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS/c1-24-8-18-39-28(24)21-35-15-9-31(10-16-35)11-17-37(23-31)30(38)26-6-4-25(5-7-26)19-36(20-27-3-2-12-32-27)22-29-33-13-14-34-29/h2,4-8,12-14,18H,3,9-11,15-17,19-23H2,1H3,(H,33,34).
What are the key properties of [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone?
[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 542.75 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 158739515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).