(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide

C31H36N6O3 — CID 162652848

IUPAC(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)o1
InChIInChI=1S/C31H36N6O3/c1-33-29(38)8-6-4-5-7-26(31-34-19-28(40-31)24-12-9-22(10-13-24)20-36(2)3)35-30(39)21-37-16-15-25-17-23(18-32)11-14-27(25)37/h9-17,19,26H,4-8,20-21H2,1-3H3,(H,33,38)(H,35,39)/t26-/m0/s1
InChIKeyNXOLTHXMXKDRIS-SANMLTNESA-N
MW540.67 g/mol
LogP4.78
Rot. Bonds13

About (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide

(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide (PubChem CID 162652848) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide.

Molecular Properties

Compound Name(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide
PubChem CID162652848
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)o1
InChIInChI=1S/C31H36N6O3/c1-33-29(38)8-6-4-5-7-26(31-34-19-28(40-31)24-12-9-22(10-13-24)20-36(2)3)35-30(39)21-37-16-15-25-17-23(18-32)11-14-27(25)37/h9-17,19,26H,4-8,20-21H2,1-3H3,(H,33,38)(H,35,39)/t26-/m0/s1
InChIKeyNXOLTHXMXKDRIS-SANMLTNESA-N
XLogP4.78
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-6-(5-phenyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510918
N,N-dimethyl-2-[5-(5-methyl-1,3-oxazol-2-yl)-1H-indol-3-yl]ethanamine
CID 10445796
2-n-Pentyl-5-(3-indolyl)oxazole
CID 5250460
1-Methyl-6-(5-o-tolyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510919
1-Methyl-6-(5-m-tolyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510920
6-[5-(3-Aminomethyl-phenyl)-oxazol-2-ylamino]-1-methyl-1H-indole-3-carbonitrile
CID 510924
6-[5-(4-Aminomethyl-phenyl)-oxazol-2-ylamino]-1-methyl-1H-indole-3-carbonitrile
CID 510925
N-{3-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-benzamide
CID 510927
N-{4-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-benzamide
CID 510928
N-{4-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-acetamide
CID 510929
N-{4-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-2,2-dimethyl-propionamide
CID 510930
Ethyl 3-[2-[(2,2-diphenylpropanoylamino)methyl]-1,3-oxazol-5-yl]indole-1-carboxylate
CID 5461476

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide?
The IUPAC name of (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide (CID 162652848) is (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide.
What is the SMILES notation for (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide?
The canonical SMILES for (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide is CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)o1.
What is the InChIKey of (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide?
The InChIKey is NXOLTHXMXKDRIS-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N6O3/c1-33-29(38)8-6-4-5-7-26(31-34-19-28(40-31)24-12-9-22(10-13-24)20-36(2)3)35-30(39)21-37-16-15-25-17-23(18-32)11-14-27(25)37/h9-17,19,26H,4-8,20-21H2,1-3H3,(H,33,38)(H,35,39)/t26-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide?
(7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide has a molecular weight of 540.67 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(5-cyanoindol-1-yl)acetyl]amino]-7-[5-[4-[(dimethylamino)methyl]phenyl]-1,3-oxazol-2-yl]-N-methylheptanamide is sourced from PubChem (CID 162652848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).