5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

C32H45ClN6 — CID 143031848

IUPAC5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCc1cc2[nH]c(N(CCCN3CCN(C)CC3)[C@@H]3CC[C@]4(c5cccc(CN(C)C)c5)CC4C3)nc2cc1Cl
InChIInChI=1S/C32H45ClN6/c1-23-17-29-30(20-28(23)33)35-31(34-29)39(12-6-11-38-15-13-37(4)14-16-38)27-9-10-32(21-26(32)19-27)25-8-5-7-24(18-25)22-36(2)3/h5,7-8,17-18,20,26-27H,6,9-16,19,21-22H2,1-4H3,(H,34,35)/t26?,27-,32-/m1/s1
InChIKeyMIAWUXMNXRKSDU-BUSLINIGSA-N
MW549.21 g/mol
LogP5.54
Rot. Bonds9

About 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine

5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (PubChem CID 143031848) has the molecular formula C32H45ClN6 and a molecular weight of 549.21 g/mol. Its IUPAC name is 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
PubChem CID143031848
Molecular FormulaC32H45ClN6
Molecular Weight549.21 g/mol
Exact Mass548.34
IUPAC Name5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCc1cc2[nH]c(N(CCCN3CCN(C)CC3)[C@@H]3CC[C@]4(c5cccc(CN(C)C)c5)CC4C3)nc2cc1Cl
InChIInChI=1S/C32H45ClN6/c1-23-17-29-30(20-28(23)33)35-31(34-29)39(12-6-11-38-15-13-37(4)14-16-38)27-9-10-32(21-26(32)19-27)25-8-5-7-24(18-25)22-36(2)3/h5,7-8,17-18,20,26-27H,6,9-16,19,21-22H2,1-4H3,(H,34,35)/t26?,27-,32-/m1/s1
InChIKeyMIAWUXMNXRKSDU-BUSLINIGSA-N
XLogP5.54
TPSA41.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.21
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The IUPAC name of 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (CID 143031848) is 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is Cc1cc2[nH]c(N(CCCN3CCN(C)CC3)[C@@H]3CC[C@]4(c5cccc(CN(C)C)c5)CC4C3)nc2cc1Cl.
What is the InChIKey of 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The InChIKey is MIAWUXMNXRKSDU-BUSLINIGSA-N. The full InChI is InChI=1S/C32H45ClN6/c1-23-17-29-30(20-28(23)33)35-31(34-29)39(12-6-11-38-15-13-37(4)14-16-38)27-9-10-32(21-26(32)19-27)25-8-5-7-24(18-25)22-36(2)3/h5,7-8,17-18,20,26-27H,6,9-16,19,21-22H2,1-4H3,(H,34,35)/t26?,27-,32-/m1/s1.
What are the key properties of 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine has a molecular weight of 549.21 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 143031848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).