N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C24H31N3O3 — CID 4902781

IUPACN-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C24H31N3O3/c1-5-16(3)22(24(29)26-19-12-15(2)10-11-21(19)30-4)27-23(28)20-13-17-8-6-7-9-18(17)14-25-20/h6-12,16,20,22,25H,5,13-14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyWLXOBBNFUXOWQJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.19
Rot. Bonds7

About N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 4902781) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID4902781
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C24H31N3O3/c1-5-16(3)22(24(29)26-19-12-15(2)10-11-21(19)30-4)27-23(28)20-13-17-8-6-7-9-18(17)14-25-20/h6-12,16,20,22,25H,5,13-14H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyWLXOBBNFUXOWQJ-UHFFFAOYSA-N
XLogP3.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954
(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
(3R)-N-[(2R,3R)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124836248
N-[3-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667457
(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995134
(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
(3S)-N-[(2R,3R)-1-(cyclohexylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909904
(3R)-N-[(2R,3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894641
(3S)-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7620882
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
(3R)-N-[(2R)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 51554893

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 4902781) is N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCC(C)C(NC(=O)C1Cc2ccccc2CN1)C(=O)Nc1cc(C)ccc1OC.
What is the InChIKey of N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WLXOBBNFUXOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-16(3)22(24(29)26-19-12-15(2)10-11-21(19)30-4)27-23(28)20-13-17-8-6-7-9-18(17)14-25-20/h6-12,16,20,22,25H,5,13-14H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxy-5-methylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 4902781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).