(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C33H55N3O4 — CID 110072202

IUPAC(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@H]1COCCCCCC2(CCN(Cc3ccc(OC(C)C)cc3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C33H55N3O4/c1-24(2)20-28-23-39-19-9-7-8-14-33(32(38)35-30(21-25(3)4)31(37)34-28)15-17-36(18-16-33)22-27-10-12-29(13-11-27)40-26(5)6/h10-13,24-26,28,30H,7-9,14-23H2,1-6H3,(H,34,37)(H,35,38)/t28-,30-/m0/s1
InChIKeyQLONLVMCBAUONG-JDXGNMNLSA-N
MW557.82 g/mol
LogP5.71
Rot. Bonds8

About (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 110072202) has the molecular formula C33H55N3O4 and a molecular weight of 557.82 g/mol. Its IUPAC name is (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID110072202
Molecular FormulaC33H55N3O4
Molecular Weight557.82 g/mol
Exact Mass557.42
IUPAC Name(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@H]1COCCCCCC2(CCN(Cc3ccc(OC(C)C)cc3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C33H55N3O4/c1-24(2)20-28-23-39-19-9-7-8-14-33(32(38)35-30(21-25(3)4)31(37)34-28)15-17-36(18-16-33)22-27-10-12-29(13-11-27)40-26(5)6/h10-13,24-26,28,30H,7-9,14-23H2,1-6H3,(H,34,37)(H,35,38)/t28-,30-/m0/s1
InChIKeyQLONLVMCBAUONG-JDXGNMNLSA-N
XLogP5.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072217
(9S,12S)-3-[(2-chlorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072208
(9S,12S)-3-[(2,6-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072215
(9S,12S)-3-[(2,3-difluorophenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072212
(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
CID 110072265
(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)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073843
(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 175656314
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839
(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072188

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 110072202) is (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC(C)C[C@H]1COCCCCCC2(CCN(Cc3ccc(OC(C)C)cc3)CC2)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is QLONLVMCBAUONG-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H55N3O4/c1-24(2)20-28-23-39-19-9-7-8-14-33(32(38)35-30(21-25(3)4)31(37)34-28)15-17-36(18-16-33)22-27-10-12-29(13-11-27)40-26(5)6/h10-13,24-26,28,30H,7-9,14-23H2,1-6H3,(H,34,37)(H,35,38)/t28-,30-/m0/s1.
What are the key properties of (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 557.82 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 110072202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).