3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

C35H45N5O4 — CID 22960972

IUPAC3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCCC(C)C)CC2)cc1-c1cccc2ccccc12
InChIInChI=1S/C35H45N5O4/c1-26(2)14-18-44-35(42)39-15-12-27(13-16-39)21-40-25-36-20-29(40)22-38-23-32(33(24-38)34(41)37(3)17-19-43-4)31-11-7-9-28-8-5-6-10-30(28)31/h5-11,20,23-27H,12-19,21-22H2,1-4H3
InChIKeyLUCJWGFPINWRNB-UHFFFAOYSA-N
MW599.78 g/mol
LogP6.17
Rot. Bonds12

About 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 22960972) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID22960972
Molecular FormulaC35H45N5O4
Molecular Weight599.78 g/mol
Exact Mass599.35
IUPAC Name3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCCC(C)C)CC2)cc1-c1cccc2ccccc12
InChIInChI=1S/C35H45N5O4/c1-26(2)14-18-44-35(42)39-15-12-27(13-16-39)21-40-25-36-20-29(40)22-38-23-32(33(24-38)34(41)37(3)17-19-43-4)31-11-7-9-28-8-5-6-10-30(28)31/h5-11,20,23-27H,12-19,21-22H2,1-4H3
InChIKeyLUCJWGFPINWRNB-UHFFFAOYSA-N
XLogP6.17
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 142668442
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410167
(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960960
[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 22960962
naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate
CID 70112569
(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
CID 18435763
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-N-methyl-4-naphthalen-1-yl-N-(3-oxobutyl)pyrrole-3-carboxamide
CID 163573437
N-(3-methoxypropyl)-4-naphthalen-1-yl-1-[[3-[(1-propanoylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]pyrrole-2-carboxamide
CID 139904500
benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22891997
methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
CID 22891999
(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 54338674
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 22960972) is 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is COCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCCC(C)C)CC2)cc1-c1cccc2ccccc12.
What is the InChIKey of 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LUCJWGFPINWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-26(2)14-18-44-35(42)39-15-12-27(13-16-39)21-40-25-36-20-29(40)22-38-23-32(33(24-38)34(41)37(3)17-19-43-4)31-11-7-9-28-8-5-6-10-30(28)31/h5-11,20,23-27H,12-19,21-22H2,1-4H3.
What are the key properties of 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 599.78 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22960972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).