(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C24H31N3O3 — CID 40742954

IUPAC(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1OC
InChIInChI=1S/C24H31N3O3/c1-4-16(2)22(24(29)26-15-19-11-7-8-12-21(19)30-3)27-23(28)20-13-17-9-5-6-10-18(17)14-25-20/h5-12,16,20,22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,20-,22-/m0/s1
InChIKeyNYRGXQKQJYLSSV-BUKVSMQUSA-N
MW409.53 g/mol
LogP2.56
Rot. Bonds8

About (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 40742954) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID40742954
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1OC
InChIInChI=1S/C24H31N3O3/c1-4-16(2)22(24(29)26-15-19-11-7-8-12-21(19)30-3)27-23(28)20-13-17-9-5-6-10-18(17)14-25-20/h5-12,16,20,22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,20-,22-/m0/s1
InChIKeyNYRGXQKQJYLSSV-BUKVSMQUSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51554893
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966575
(3S)-N-[(2R,3R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40807628
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7632058
(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4902781
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904765
(3S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995163
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(3R)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894639
(3S)-N-[(2R,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40956690
(3R)-N-[(2R,3R)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124836248

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 40742954) is (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1OC.
What is the InChIKey of (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NYRGXQKQJYLSSV-BUKVSMQUSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-16(2)22(24(29)26-15-19-11-7-8-12-21(19)30-3)27-23(28)20-13-17-9-5-6-10-18(17)14-25-20/h5-12,16,20,22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,20-,22-/m0/s1.
What are the key properties of (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 40742954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).