(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C36H47N7O3 — CID 70681261

IUPAC(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESO=C(C[C@H](NCc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H47N7O3/c44-34(41-18-13-30(14-19-41)43-25-28-6-2-3-7-32(28)39-36(43)46)23-33(38-24-26-8-9-31-27(22-26)10-15-37-31)35(45)42-20-11-29(12-21-42)40-16-4-1-5-17-40/h2-3,6-10,15,22,29-30,33,37-38H,1,4-5,11-14,16-21,23-25H2,(H,39,46)/t33-/m0/s1
InChIKeyGXBKCQLXHVBEPU-XIFFEERXSA-N
MW625.82 g/mol
LogP4.53
Rot. Bonds8

About (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70681261) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
PubChem CID70681261
Molecular FormulaC36H47N7O3
Molecular Weight625.82 g/mol
Exact Mass625.37
IUPAC Name(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
SMILESO=C(C[C@H](NCc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C36H47N7O3/c44-34(41-18-13-30(14-19-41)43-25-28-6-2-3-7-32(28)39-36(43)46)23-33(38-24-26-8-9-31-27(22-26)10-15-37-31)35(45)42-20-11-29(12-21-42)40-16-4-1-5-17-40/h2-3,6-10,15,22,29-30,33,37-38H,1,4-5,11-14,16-21,23-25H2,(H,39,46)/t33-/m0/s1
InChIKeyGXBKCQLXHVBEPU-XIFFEERXSA-N
XLogP4.53
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.82
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione 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

Iqm-95333
CID 5311188
Iqm-97,423
CID 11757476
PD 165929
CID 5311352
(r)-4-(2-Oxo-1,4-dihydro-2h-quinazolin-3-yl)-piperidine-1-carboxylic acid [2-[1,4']bipiperidinyl-1'-yl-1-(1h-indazol-5-ylmethyl)-2-oxo-ethyl]-amide
CID 24863333
US10300056, Example 10
CID 129072538
9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-2-(1-oxo-3-(1-piperidinyl)propyl)-1-(3-pyridinyl)-
CID 365605
[(S)-2-(1H-Indol-3-yl)-1-((4aS,5R)-2-naphthalen-1-yl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-ylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester
CID 10008654
tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10482714
[(S)-1-((4aS,5S)-2-Benzyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-ylcarbamoyl)-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
CID 10507071
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 10876489
tert-butyl N-[(2S)-1-[[(4aS,5R)-2-(2-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11017163
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11205343

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70681261) is (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is O=C(C[C@H](NCc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is GXBKCQLXHVBEPU-XIFFEERXSA-N. The full InChI is InChI=1S/C36H47N7O3/c44-34(41-18-13-30(14-19-41)43-25-28-6-2-3-7-32(28)39-36(43)46)23-33(38-24-26-8-9-31-27(22-26)10-15-37-31)35(45)42-20-11-29(12-21-42)40-16-4-1-5-17-40/h2-3,6-10,15,22,29-30,33,37-38H,1,4-5,11-14,16-21,23-25H2,(H,39,46)/t33-/m0/s1.
What are the key properties of (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?
(2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 625.82 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-indol-5-ylmethylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70681261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).