2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C32H34ClN5O5 — CID 147672908

IUPAC2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCc1c(Cl)cccc1OC[C@H](O)CNC1=C(c2nc3c(C)c4c(cc3[nH]2)C(=O)N(C2CCN(C)CC2)C4=O)C(=O)CC=C1
InChIInChI=1S/C32H34ClN5O5/c1-17-22(33)6-4-9-26(17)43-16-20(39)15-34-23-7-5-8-25(40)28(23)30-35-24-14-21-27(18(2)29(24)36-30)32(42)38(31(21)41)19-10-12-37(3)13-11-19/h4-7,9,14,19-20,34,39H,8,10-13,15-16H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKeyGNOZNCRYUQUUDW-HXUWFJFHSA-N
MW604.11 g/mol
LogP3.79
Rot. Bonds8

About 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 147672908) has the molecular formula C32H34ClN5O5 and a molecular weight of 604.11 g/mol. Its IUPAC name is 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID147672908
Molecular FormulaC32H34ClN5O5
Molecular Weight604.11 g/mol
Exact Mass603.22
IUPAC Name2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESCc1c(Cl)cccc1OC[C@H](O)CNC1=C(c2nc3c(C)c4c(cc3[nH]2)C(=O)N(C2CCN(C)CC2)C4=O)C(=O)CC=C1
InChIInChI=1S/C32H34ClN5O5/c1-17-22(33)6-4-9-26(17)43-16-20(39)15-34-23-7-5-8-25(40)28(23)30-35-24-14-21-27(18(2)29(24)36-30)32(42)38(31(21)41)19-10-12-37(3)13-11-19/h4-7,9,14,19-20,34,39H,8,10-13,15-16H2,1-3H3,(H,35,36)/t20-/m1/s1
InChIKeyGNOZNCRYUQUUDW-HXUWFJFHSA-N
XLogP3.79
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.11
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 147672908) is 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is Cc1c(Cl)cccc1OC[C@H](O)CNC1=C(c2nc3c(C)c4c(cc3[nH]2)C(=O)N(C2CCN(C)CC2)C4=O)C(=O)CC=C1.
What is the InChIKey of 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is GNOZNCRYUQUUDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H34ClN5O5/c1-17-22(33)6-4-9-26(17)43-16-20(39)15-34-23-7-5-8-25(40)28(23)30-35-24-14-21-27(18(2)29(24)36-30)32(42)38(31(21)41)19-10-12-37(3)13-11-19/h4-7,9,14,19-20,34,39H,8,10-13,15-16H2,1-3H3,(H,35,36)/t20-/m1/s1.
What are the key properties of 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 604.11 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-3-(3-chloro-2-methylphenoxy)-2-hydroxypropyl]amino]-6-oxocyclohexa-1,3-dien-1-yl]-8-methyl-6-(1-methylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 147672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).