(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

C33H39N7O3S — CID 137349624

IUPAC(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
SMILESCOc1cnc(-c2csc(CN(C)CCCN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCC([C@@H](C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
InChIKeySZUBSUMMJMHMJF-DEOSSOPVSA-N
MW613.79 g/mol
LogP4.81
Rot. Bonds12

About (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 137349624) has the molecular formula C33H39N7O3S and a molecular weight of 613.79 g/mol. Its IUPAC name is (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
PubChem CID137349624
Molecular FormulaC33H39N7O3S
Molecular Weight613.79 g/mol
Exact Mass613.28
IUPAC Name(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
SMILESCOc1cnc(-c2csc(CN(C)CCCN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCC([C@@H](C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
InChIKeySZUBSUMMJMHMJF-DEOSSOPVSA-N
XLogP4.81
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (CID 137349624) is (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is COc1cnc(-c2csc(CN(C)CCCN(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCC([C@@H](C#N)c4ccccc4)CC3)c12.
What is the InChIKey of (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is SZUBSUMMJMHMJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1.
What are the key properties of (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?
(2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 613.79 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[2-[7-[2-[[3-(dimethylamino)propyl-methylamino]methyl]-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 137349624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).