(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C32H52N4O3 — CID 133079163

IUPAC(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCN(Cc3ccccc3)CC1)CC2
InChIInChI=1S/C32H52N4O3/c1-25(2)22-29-30(37)33-26(3)24-39-21-9-5-8-14-32(31(38)34-29)15-19-36(20-16-32)28-12-17-35(18-13-28)23-27-10-6-4-7-11-27/h4,6-7,10-11,25-26,28-29H,5,8-9,12-24H2,1-3H3,(H,33,37)(H,34,38)/t26-,29+/m1/s1
InChIKeyKXBHOQIKUSXWKV-UHSQPCAPSA-N
MW540.79 g/mol
LogP4.36
Rot. Bonds5

About (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 133079163) has the molecular formula C32H52N4O3 and a molecular weight of 540.79 g/mol. Its IUPAC name is (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID133079163
Molecular FormulaC32H52N4O3
Molecular Weight540.79 g/mol
Exact Mass540.40
IUPAC Name(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCN(Cc3ccccc3)CC1)CC2
InChIInChI=1S/C32H52N4O3/c1-25(2)22-29-30(37)33-26(3)24-39-21-9-5-8-14-32(31(38)34-29)15-19-36(20-16-32)28-12-17-35(18-13-28)23-27-10-6-4-7-11-27/h4,6-7,10-11,25-26,28-29H,5,8-9,12-24H2,1-3H3,(H,33,37)(H,34,38)/t26-,29+/m1/s1
InChIKeyKXBHOQIKUSXWKV-UHSQPCAPSA-N
XLogP4.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.79
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-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

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (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) is (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCN(Cc3ccccc3)CC1)CC2.
What is the InChIKey of (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is KXBHOQIKUSXWKV-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H52N4O3/c1-25(2)22-29-30(37)33-26(3)24-39-21-9-5-8-14-32(31(38)34-29)15-19-36(20-16-32)28-12-17-35(18-13-28)23-27-10-6-4-7-11-27/h4,6-7,10-11,25-26,28-29H,5,8-9,12-24H2,1-3H3,(H,33,37)(H,34,38)/t26-,29+/m1/s1.
What are the key properties of (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 540.79 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 133079163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).