[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone

C29H30BrN3O2 — CID 143526873

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1[nH]c(CO)c(-c2cccc(Br)c2)c1C1C=CC=CC1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C29H30BrN3O2/c30-23-13-7-12-22(17-23)26-25(19-34)32-28(27(26)21-10-5-2-6-11-21)29(35)33-15-14-31-18-24(33)16-20-8-3-1-4-9-20/h1-10,12-13,17,21,24,31-32,34H,11,14-16,18-19H2/t21?,24-/m1/s1
InChIKeyDRBSVSXZYDZZOW-MQNHUJCZSA-N
MW532.48 g/mol
LogP5.19
Rot. Bonds6

About [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone (PubChem CID 143526873) has the molecular formula C29H30BrN3O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone
PubChem CID143526873
Molecular FormulaC29H30BrN3O2
Molecular Weight532.48 g/mol
Exact Mass531.15
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone
SMILESO=C(c1[nH]c(CO)c(-c2cccc(Br)c2)c1C1C=CC=CC1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C29H30BrN3O2/c30-23-13-7-12-22(17-23)26-25(19-34)32-28(27(26)21-10-5-2-6-11-21)29(35)33-15-14-31-18-24(33)16-20-8-3-1-4-9-20/h1-10,12-13,17,21,24,31-32,34H,11,14-16,18-19H2/t21?,24-/m1/s1
InChIKeyDRBSVSXZYDZZOW-MQNHUJCZSA-N
XLogP5.19
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone (CID 143526873) is [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone is O=C(c1[nH]c(CO)c(-c2cccc(Br)c2)c1C1C=CC=CC1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone?
The InChIKey is DRBSVSXZYDZZOW-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H30BrN3O2/c30-23-13-7-12-22(17-23)26-25(19-34)32-28(27(26)21-10-5-2-6-11-21)29(35)33-15-14-31-18-24(33)16-20-8-3-1-4-9-20/h1-10,12-13,17,21,24,31-32,34H,11,14-16,18-19H2/t21?,24-/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone has a molecular weight of 532.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[4-(3-bromophenyl)-3-cyclohexa-2,4-dien-1-yl-5-(hydroxymethyl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 143526873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).