(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C29H39N5O3S — CID 169093644

IUPAC(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(NCC[C@@H](S)CCNC34CC5CC(CC(C5)C3)C4)c2c(=O)n1[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C29H39N5O3S/c1-17-32-23-4-2-3-22(26(23)28(37)34(17)24-5-6-25(35)33-27(24)36)30-9-7-21(38)8-10-31-29-14-18-11-19(15-29)13-20(12-18)16-29/h2-4,18-21,24,30-31,38H,5-16H2,1H3,(H,33,35,36)/t18?,19?,20?,21-,24+,29?/m1/s1
InChIKeyHLZYHVPBTVWGEN-VJCMSNTNSA-N
MW537.73 g/mol
LogP3.73
Rot. Bonds9

About (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093644) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
PubChem CID169093644
Molecular FormulaC29H39N5O3S
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC Name(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
SMILESCc1nc2cccc(NCC[C@@H](S)CCNC34CC5CC(CC(C5)C3)C4)c2c(=O)n1[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C29H39N5O3S/c1-17-32-23-4-2-3-22(26(23)28(37)34(17)24-5-6-25(35)33-27(24)36)30-9-7-21(38)8-10-31-29-14-18-11-19(15-29)13-20(12-18)16-29/h2-4,18-21,24,30-31,38H,5-16H2,1H3,(H,33,35,36)/t18?,19?,20?,21-,24+,29?/m1/s1
InChIKeyHLZYHVPBTVWGEN-VJCMSNTNSA-N
XLogP3.73
TPSA105.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093683
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178
3-[5-[2-[5-[(1-adamantylamino)methyl]-1,3-thiazol-2-yl]ethyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728972
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexanoate
CID 167386080
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
N'-[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]-N-[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]decanediamide
CID 153393708
(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093723
3-[8-[2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093772
3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093753
3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione
CID 169093844

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 169093644) is (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(NCC[C@@H](S)CCNC34CC5CC(CC(C5)C3)C4)c2c(=O)n1[C@H]1CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
The InChIKey is HLZYHVPBTVWGEN-VJCMSNTNSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-17-32-23-4-2-3-22(26(23)28(37)34(17)24-5-6-25(35)33-27(24)36)30-9-7-21(38)8-10-31-29-14-18-11-19(15-29)13-20(12-18)16-29/h2-4,18-21,24,30-31,38H,5-16H2,1H3,(H,33,35,36)/t18?,19?,20?,21-,24+,29?/m1/s1.
What are the key properties of (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?
(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 537.73 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).