(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C32H40Cl2N6O4 — CID 69072433

IUPAC(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCN1CCN(C2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)[C@H]3CC(n4c(=O)[nH]c5ccccc54)CCN3C(=O)O)CC2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-36-14-16-37(17-15-36)22-8-11-38(12-9-22)30(41)24(18-21-6-7-25(33)26(34)19-21)29-20-23(10-13-39(29)32(43)44)40-28-5-3-2-4-27(28)35-31(40)42/h2-7,19,22-24,29H,8-18,20H2,1H3,(H,35,42)(H,43,44)/t23?,24?,29-/m1/s1
InChIKeyLDUCMWOMRQPGKZ-UMVVBEGXSA-N
MW643.62 g/mol
LogP4.42
Rot. Bonds6

About (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 69072433) has the molecular formula C32H40Cl2N6O4 and a molecular weight of 643.62 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID69072433
Molecular FormulaC32H40Cl2N6O4
Molecular Weight643.62 g/mol
Exact Mass642.25
IUPAC Name(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCN1CCN(C2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)[C@H]3CC(n4c(=O)[nH]c5ccccc54)CCN3C(=O)O)CC2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-36-14-16-37(17-15-36)22-8-11-38(12-9-22)30(41)24(18-21-6-7-25(33)26(34)19-21)29-20-23(10-13-39(29)32(43)44)40-28-5-3-2-4-27(28)35-31(40)42/h2-7,19,22-24,29H,8-18,20H2,1H3,(H,35,42)(H,43,44)/t23?,24?,29-/m1/s1
InChIKeyLDUCMWOMRQPGKZ-UMVVBEGXSA-N
XLogP4.42
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
CID 68957612
(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-3H-benzimidazol-1-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
CID 87679773
(2R)-2-[3-(3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
CID 68958877
[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59258073
CID 91445374
CID 91445374
2-ethyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 174610889
(2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
CID 68962268
3-[1-(2-amino-3-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 119696098
3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863178
2-[1-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67180728
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 69072433) is (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CN1CCN(C2CCN(C(=O)C(Cc3ccc(Cl)c(Cl)c3)[C@H]3CC(n4c(=O)[nH]c5ccccc54)CCN3C(=O)O)CC2)CC1.
What is the InChIKey of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is LDUCMWOMRQPGKZ-UMVVBEGXSA-N. The full InChI is InChI=1S/C32H40Cl2N6O4/c1-36-14-16-37(17-15-36)22-8-11-38(12-9-22)30(41)24(18-21-6-7-25(33)26(34)19-21)29-20-23(10-13-39(29)32(43)44)40-28-5-3-2-4-27(28)35-31(40)42/h2-7,19,22-24,29H,8-18,20H2,1H3,(H,35,42)(H,43,44)/t23?,24?,29-/m1/s1.
What are the key properties of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 643.62 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69072433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).