(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C28H39N5O5 — CID 136727271

IUPAC(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CCCc1nc3ccccc3c(=O)[nH]1)CC2
InChIInChI=1S/C28H39N5O5/c1-20-25(35)29-15-7-19-38-18-5-4-12-28(27(37)30-20)13-16-33(17-14-28)24(34)11-6-10-23-31-22-9-3-2-8-21(22)26(36)32-23/h2-3,8-9,20H,4-7,10-19H2,1H3,(H,29,35)(H,30,37)(H,31,32,36)/t20-/m0/s1
InChIKeyXVFUYRFPYJBKPM-FQEVSTJZSA-N
MW525.65 g/mol
LogP2.07
Rot. Bonds4

About (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 136727271) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID136727271
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CCCc1nc3ccccc3c(=O)[nH]1)CC2
InChIInChI=1S/C28H39N5O5/c1-20-25(35)29-15-7-19-38-18-5-4-12-28(27(37)30-20)13-16-33(17-14-28)24(34)11-6-10-23-31-22-9-3-2-8-21(22)26(36)32-23/h2-3,8-9,20H,4-7,10-19H2,1H3,(H,29,35)(H,30,37)(H,31,32,36)/t20-/m0/s1
InChIKeyXVFUYRFPYJBKPM-FQEVSTJZSA-N
XLogP2.07
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-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

(9S)-3-(2-methoxyquinoline-4-carbonyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110063073
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071758
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
(9S)-3-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
(9S)-9-methyl-3-[5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133073879
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071648
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 136727271) is (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CCCc1nc3ccccc3c(=O)[nH]1)CC2.
What is the InChIKey of (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is XVFUYRFPYJBKPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-20-25(35)29-15-7-19-38-18-5-4-12-28(27(37)30-20)13-16-33(17-14-28)24(34)11-6-10-23-31-22-9-3-2-8-21(22)26(36)32-23/h2-3,8-9,20H,4-7,10-19H2,1H3,(H,29,35)(H,30,37)(H,31,32,36)/t20-/m0/s1.
What are the key properties of (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 525.65 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 136727271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).