(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C26H48N4O3 — CID 155994119

IUPAC(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(CC)CC1)CC2
InChIInChI=1S/C26H48N4O3/c1-4-21(3)23-24(31)27-14-8-20-33-19-7-6-11-26(25(32)28-23)12-17-30(18-13-26)22-9-15-29(5-2)16-10-22/h21-23H,4-20H2,1-3H3,(H,27,31)(H,28,32)/t21-,23-/m0/s1
InChIKeyDAVVSZMJBJHVGO-GMAHTHKFSA-N
MW464.70 g/mol
LogP2.79
Rot. Bonds4

About (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 155994119) has the molecular formula C26H48N4O3 and a molecular weight of 464.70 g/mol. Its IUPAC name is (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID155994119
Molecular FormulaC26H48N4O3
Molecular Weight464.70 g/mol
Exact Mass464.37
IUPAC Name(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(CC)CC1)CC2
InChIInChI=1S/C26H48N4O3/c1-4-21(3)23-24(31)27-14-8-20-33-19-7-6-11-26(25(32)28-23)12-17-30(18-13-26)22-9-15-29(5-2)16-10-22/h21-23H,4-20H2,1-3H3,(H,27,31)(H,28,32)/t21-,23-/m0/s1
InChIKeyDAVVSZMJBJHVGO-GMAHTHKFSA-N
XLogP2.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994093
(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994104
(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133080334
(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994120
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839
(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133079163
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(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
3-butan-2-yl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 64883688
(9S)-3-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 155994119) is (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(CC)CC1)CC2.
What is the InChIKey of (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is DAVVSZMJBJHVGO-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H48N4O3/c1-4-21(3)23-24(31)27-14-8-20-33-19-7-6-11-26(25(32)28-23)12-17-30(18-13-26)22-9-15-29(5-2)16-10-22/h21-23H,4-20H2,1-3H3,(H,27,31)(H,28,32)/t21-,23-/m0/s1.
What are the key properties of (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 464.70 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 155994119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).