(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C27H27ClN6O2 — CID 121282728

IUPAC(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)cc2c1nnn2C
InChIInChI=1S/C27H27ClN6O2/c1-15(2)33-25-23(29-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22-21(14-20)32(4)31-30-22/h5-9,13-15,24H,10-12H2,1-4H3/t24-/m0/s1
InChIKeyKLPMURBFDSDZSU-DEOSSOPVSA-N
MW503.01 g/mol
LogP5.26
Rot. Bonds4

About (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 121282728) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID121282728
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)cc2c1nnn2C
InChIInChI=1S/C27H27ClN6O2/c1-15(2)33-25-23(29-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22-21(14-20)32(4)31-30-22/h5-9,13-15,24H,10-12H2,1-4H3/t24-/m0/s1
InChIKeyKLPMURBFDSDZSU-DEOSSOPVSA-N
XLogP5.26
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Related Compounds

(4R)-4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86290957
5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 144749919
4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567123
(4R)-4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567782
4-(4-chlorophenyl)-2-(2,5-dihydrofuran-3-yl)-5-[3-(fluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567248
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-2-(1,3-thiazol-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567503
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(1,3-oxazol-2-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567365
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(6-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567305
5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 157404039
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301305
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 121282728) is (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(C4=CCOCC4)n(C(C)C)c3[C@@H]2c2ccc(Cl)cc2)cc2c1nnn2C.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is KLPMURBFDSDZSU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-15(2)33-25-23(29-26(33)18-9-11-36-12-10-18)27(35)34(24(25)17-5-7-19(28)8-6-17)20-13-16(3)22-21(14-20)32(4)31-30-22/h5-9,13-15,24H,10-12H2,1-4H3/t24-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 503.01 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 121282728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).