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

C31H51N3O3 — CID 110072217

IUPAC(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCc1cccc(CN2CCC3(CCCCCOC[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)c1
InChIInChI=1S/C31H51N3O3/c1-23(2)18-27-22-37-17-8-6-7-12-31(30(36)33-28(19-24(3)4)29(35)32-27)13-15-34(16-14-31)21-26-11-9-10-25(5)20-26/h9-11,20,23-24,27-28H,6-8,12-19,21-22H2,1-5H3,(H,32,35)(H,33,36)/t27-,28-/m0/s1
InChIKeyWOTYVTNORYHXDS-NSOVKSMOSA-N
MW513.77 g/mol
LogP5.23
Rot. Bonds6

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

(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 110072217) has the molecular formula C31H51N3O3 and a molecular weight of 513.77 g/mol. Its IUPAC name is (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID110072217
Molecular FormulaC31H51N3O3
Molecular Weight513.77 g/mol
Exact Mass513.39
IUPAC Name(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCc1cccc(CN2CCC3(CCCCCOC[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)c1
InChIInChI=1S/C31H51N3O3/c1-23(2)18-27-22-37-17-8-6-7-12-31(30(36)33-28(19-24(3)4)29(35)32-27)13-15-34(16-14-31)21-26-11-9-10-25(5)20-26/h9-11,20,23-24,27-28H,6-8,12-19,21-22H2,1-5H3,(H,32,35)(H,33,36)/t27-,28-/m0/s1
InChIKeyWOTYVTNORYHXDS-NSOVKSMOSA-N
XLogP5.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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
(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
(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,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
(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
(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
(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
(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072185
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (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) is (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is Cc1cccc(CN2CCC3(CCCCCOC[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)c1.
What is the InChIKey of (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is WOTYVTNORYHXDS-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H51N3O3/c1-23(2)18-27-22-37-17-8-6-7-12-31(30(36)33-28(19-24(3)4)29(35)32-27)13-15-34(16-14-31)21-26-11-9-10-25(5)20-26/h9-11,20,23-24,27-28H,6-8,12-19,21-22H2,1-5H3,(H,32,35)(H,33,36)/t27-,28-/m0/s1.
What are the key properties of (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 513.77 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-3-[(3-methylphenyl)methyl]-9,12-bis(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 110072217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).