(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C25H29N5O2 — CID 59385405

IUPAC(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1cc(C(C)(C)c2ccccc2)[nH]n1
InChIInChI=1S/C25H29N5O2/c1-16(27-24(32)20-13-17-9-7-8-10-18(17)15-26-20)23(31)28-22-14-21(29-30-22)25(2,3)19-11-5-4-6-12-19/h4-12,14,16,20,26H,13,15H2,1-3H3,(H,27,32)(H2,28,29,30,31)/t16-,20-/m0/s1
InChIKeySCGFNCOBYXRDSA-JXFKEZNVSA-N
MW431.54 g/mol
LogP2.89
Rot. Bonds6

About (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 59385405) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID59385405
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1cc(C(C)(C)c2ccccc2)[nH]n1
InChIInChI=1S/C25H29N5O2/c1-16(27-24(32)20-13-17-9-7-8-10-18(17)15-26-20)23(31)28-22-14-21(29-30-22)25(2,3)19-11-5-4-6-12-19/h4-12,14,16,20,26H,13,15H2,1-3H3,(H,27,32)(H2,28,29,30,31)/t16-,20-/m0/s1
InChIKeySCGFNCOBYXRDSA-JXFKEZNVSA-N
XLogP2.89
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 59385405) is (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1cc(C(C)(C)c2ccccc2)[nH]n1.
What is the InChIKey of (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SCGFNCOBYXRDSA-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16(27-24(32)20-13-17-9-7-8-10-18(17)15-26-20)23(31)28-22-14-21(29-30-22)25(2,3)19-11-5-4-6-12-19/h4-12,14,16,20,26H,13,15H2,1-3H3,(H,27,32)(H2,28,29,30,31)/t16-,20-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-oxo-1-[[5-(2-phenylpropan-2-yl)-1H-pyrazol-3-yl]amino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 59385405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).