N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide

C34H40ClN3O3 — CID 91607399

IUPACN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C34H40ClN3O3/c1-23(2)33(39)38(20-24-9-12-26(35)13-10-24)27-15-18-37(21-27)17-6-8-28-29-7-5-16-36-31(29)22-41-32-14-11-25(19-30(28)32)34(3,4)40/h5,7-14,16,19,23,27,40H,6,15,17-18,20-22H2,1-4H3/t27-/m0/s1
InChIKeyUIHMDWAUXQUUKF-MHZLTWQESA-N
MW574.17 g/mol
LogP6.44
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide

N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide (PubChem CID 91607399) has the molecular formula C34H40ClN3O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide
PubChem CID91607399
Molecular FormulaC34H40ClN3O3
Molecular Weight574.17 g/mol
Exact Mass573.28
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1
InChIInChI=1S/C34H40ClN3O3/c1-23(2)33(39)38(20-24-9-12-26(35)13-10-24)27-15-18-37(21-27)17-6-8-28-29-7-5-16-36-31(29)22-41-32-14-11-25(19-30(28)32)34(3,4)40/h5,7-14,16,19,23,27,40H,6,15,17-18,20-22H2,1-4H3/t27-/m0/s1
InChIKeyUIHMDWAUXQUUKF-MHZLTWQESA-N
XLogP6.44
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide (CID 91607399) is N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide is CC(C)C(=O)N(Cc1ccc(Cl)cc1)[C@H]1CCN(CCC=C2c3cc(C(C)(C)O)ccc3OCc3ncccc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide?
The InChIKey is UIHMDWAUXQUUKF-MHZLTWQESA-N. The full InChI is InChI=1S/C34H40ClN3O3/c1-23(2)33(39)38(20-24-9-12-26(35)13-10-24)27-15-18-37(21-27)17-6-8-28-29-7-5-16-36-31(29)22-41-32-14-11-25(19-30(28)32)34(3,4)40/h5,7-14,16,19,23,27,40H,6,15,17-18,20-22H2,1-4H3/t27-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide?
N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide has a molecular weight of 574.17 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(3S)-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 91607399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).