[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate

C27H31N5O2 — CID 126614027

IUPAC[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(OC(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIInChI=1S/C27H31N5O2/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)34-27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33)
InChIKeyQGIATHMHFYHPNF-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.45
Rot. Bonds8

About [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate

[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate (PubChem CID 126614027) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate
PubChem CID126614027
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(OC(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIInChI=1S/C27H31N5O2/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)34-27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33)
InChIKeyQGIATHMHFYHPNF-UHFFFAOYSA-N
XLogP4.45
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
CID 86290436
[3-[(4-methylpyrazol-1-yl)methyl]phenyl]methanamine
CID 60873665
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245
4-methyl-1-[[4-(nitrosomethyl)phenyl]methyl]pyrazole
CID 134423680
[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
CID 129017372
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
methyl 2-[5-[(4-methylpyrazol-1-yl)methyl]-2-pyridinyl]acetate
CID 150282683
4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 174777989
2-methyl-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 55091573
2-chloro-5-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 60872723
2-(aminomethyl)-4-methyl-N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanamide
CID 86813981
trimethyl-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]silane
CID 103438533

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The IUPAC name of [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate (CID 126614027) is [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The canonical SMILES for [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate is Cc1cnn(Cc2ccc(Cn3c(C)cc(OC(=O)NCc4ccc(CN)cc4)c3C)cc2)c1.
What is the InChIKey of [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate?
The InChIKey is QGIATHMHFYHPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)34-27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33).
What are the key properties of [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate?
[2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate has a molecular weight of 457.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrol-3-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 126614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).