(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C26H30N4O3 — CID 27512416

IUPAC(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C26H30N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-4,6-7,9-10,15,20,23-24,27-28H,5,8,11-14,16H2,(H,29,31)(H,30,32)/t20-,23+,24-/m1/s1
InChIKeyMOTHUJKQNSAOTL-FGCOXFRFSA-N
MW446.55 g/mol
LogP2.20
Rot. Bonds7

About (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 27512416) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID27512416
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C26H30N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-4,6-7,9-10,15,20,23-24,27-28H,5,8,11-14,16H2,(H,29,31)(H,30,32)/t20-,23+,24-/m1/s1
InChIKeyMOTHUJKQNSAOTL-FGCOXFRFSA-N
XLogP2.20
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4967053
(3S)-N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994169
N-[1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966001
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4966856
(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994170
(3S)-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896399
(2S)-2-amino-3-(1H-indol-3-yl)-N-(oxan-2-ylmethyl)propanamide;hydrochloride
CID 119956844
2-(1H-indol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30385068
2-(1H-indol-3-yl)-N-(oxan-2-ylmethyl)acetamide
CID 47406454
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353
N-[2-(1H-indol-3-yl)ethyl]-N'-(oxolan-2-ylmethyl)propanediamide
CID 108943642
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 27512416) is (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is MOTHUJKQNSAOTL-FGCOXFRFSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23/h1-4,6-7,9-10,15,20,23-24,27-28H,5,8,11-14,16H2,(H,29,31)(H,30,32)/t20-,23+,24-/m1/s1.
What are the key properties of (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 27512416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).