(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C38H45ClN2O10 — CID 11527773

IUPAC(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H37ClN2O3.C6H8O7/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b25-8+;/t32-;/m0./s1
InChIKeyNIEVJXSHSCNCLW-VHAXWJLBSA-N
MW725.24 g/mol
LogP5.05
Rot. Bonds10

About (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11527773) has the molecular formula C38H45ClN2O10 and a molecular weight of 725.24 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11527773
Molecular FormulaC38H45ClN2O10
Molecular Weight725.24 g/mol
Exact Mass724.28
IUPAC Name(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H37ClN2O3.C6H8O7/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b25-8+;/t32-;/m0./s1
InChIKeyNIEVJXSHSCNCLW-VHAXWJLBSA-N
XLogP5.05
TPSA197.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.24
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11527773) is (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(C)(O)c1ccc2c(c1)/C(=C/CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NIEVJXSHSCNCLW-VHAXWJLBSA-N. The full InChI is InChI=1S/C32H37ClN2O3.C6H8O7/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b25-8+;/t32-;/m0./s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 725.24 g/mol, XLogP of 5.05, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11527773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).