(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C25H41N5O4 — CID 110065187

IUPAC(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C25H41N5O4/c1-18-21(20(3)29(4)28-18)8-9-22(31)30-14-11-25(12-15-30)10-5-6-16-34-17-7-13-26-23(32)19(2)27-24(25)33/h19H,5-17H2,1-4H3,(H,26,32)(H,27,33)/t19-/m0/s1
InChIKeyMWQOLKATTSSVQX-IBGZPJMESA-N
MW475.63 g/mol
LogP1.79
Rot. Bonds3

About (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 110065187) has the molecular formula C25H41N5O4 and a molecular weight of 475.63 g/mol. Its IUPAC name is (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID110065187
Molecular FormulaC25H41N5O4
Molecular Weight475.63 g/mol
Exact Mass475.32
IUPAC Name(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C25H41N5O4/c1-18-21(20(3)29(4)28-18)8-9-22(31)30-14-11-25(12-15-30)10-5-6-16-34-17-7-13-26-23(32)19(2)27-24(25)33/h19H,5-17H2,1-4H3,(H,26,32)(H,27,33)/t19-/m0/s1
InChIKeyMWQOLKATTSSVQX-IBGZPJMESA-N
XLogP1.79
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]spiro[11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-diene-6,4'-piperidine]-7-one
CID 133067860
(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
(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
1-(4-hydroxypiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 43416095
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 62045570
3-cyclopentyl-1-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021038
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56897333
1-thiomorpholin-4-yl-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71688984
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (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) is (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1.
What is the InChIKey of (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is MWQOLKATTSSVQX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H41N5O4/c1-18-21(20(3)29(4)28-18)8-9-22(31)30-14-11-25(12-15-30)10-5-6-16-34-17-7-13-26-23(32)19(2)27-24(25)33/h19H,5-17H2,1-4H3,(H,26,32)(H,27,33)/t19-/m0/s1.
What are the key properties of (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 475.63 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 110065187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).