[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C34H41Cl2N5O3 — CID 123751004

IUPAC[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NCCCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)cc3C2)c(O)cc1O
InChIInChI=1S/C34H41Cl2N5O3/c1-22(2)27-18-28(32(43)19-31(27)42)34(44)41-20-23-7-8-25(16-24(23)21-41)37-13-5-4-6-33-38-29-17-26(9-10-30(29)39(33)3)40(14-11-35)15-12-36/h7-10,16-19,22,37,42-43H,4-6,11-15,20-21H2,1-3H3
InChIKeyVPCVYWYZBCBWGL-UHFFFAOYSA-N
MW638.64 g/mol
LogP6.98
Rot. Bonds13

About [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 123751004) has the molecular formula C34H41Cl2N5O3 and a molecular weight of 638.64 g/mol. Its IUPAC name is [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID123751004
Molecular FormulaC34H41Cl2N5O3
Molecular Weight638.64 g/mol
Exact Mass637.26
IUPAC Name[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NCCCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)cc3C2)c(O)cc1O
InChIInChI=1S/C34H41Cl2N5O3/c1-22(2)27-18-28(32(43)19-31(27)42)34(44)41-20-23-7-8-25(16-24(23)21-41)37-13-5-4-6-33-38-29-17-26(9-10-30(29)39(33)3)40(14-11-35)15-12-36/h7-10,16-19,22,37,42-43H,4-6,11-15,20-21H2,1-3H3
InChIKeyVPCVYWYZBCBWGL-UHFFFAOYSA-N
XLogP6.98
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 123751004) is [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(NCCCCc4nc5cc(N(CCCl)CCCl)ccc5n4C)cc3C2)c(O)cc1O.
What is the InChIKey of [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is VPCVYWYZBCBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N5O3/c1-22(2)27-18-28(32(43)19-31(27)42)34(44)41-20-23-7-8-25(16-24(23)21-41)37-13-5-4-6-33-38-29-17-26(9-10-30(29)39(33)3)40(14-11-35)15-12-36/h7-10,16-19,22,37,42-43H,4-6,11-15,20-21H2,1-3H3.
What are the key properties of [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 638.64 g/mol, XLogP of 6.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 123751004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).