N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide

C33H39N3O2 — CID 58095646

IUPACN-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCCN1CCC(NC(=O)c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)CC1
InChIInChI=1S/C33H39N3O2/c1-2-36-19-16-29(17-20-36)35-32(37)25-7-10-26(11-8-25)33(22-24-6-9-28(33)21-24)27-12-14-31(15-13-27)38-23-30-5-3-4-18-34-30/h3-5,7-8,10-15,18,24,28-29H,2,6,9,16-17,19-23H2,1H3,(H,35,37)/t24?,28-,33+/m1/s1
InChIKeyQTVXHIDGXFFFTG-HQNOHOLVSA-N
MW509.69 g/mol
LogP5.98
Rot. Bonds8

About N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide

N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 58095646) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID58095646
Molecular FormulaC33H39N3O2
Molecular Weight509.69 g/mol
Exact Mass509.30
IUPAC NameN-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCCN1CCC(NC(=O)c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)CC1
InChIInChI=1S/C33H39N3O2/c1-2-36-19-16-29(17-20-36)35-32(37)25-7-10-26(11-8-25)33(22-24-6-9-28(33)21-24)27-12-14-31(15-13-27)38-23-30-5-3-4-18-34-30/h3-5,7-8,10-15,18,24,28-29H,2,6,9,16-17,19-23H2,1H3,(H,35,37)/t24?,28-,33+/m1/s1
InChIKeyQTVXHIDGXFFFTG-HQNOHOLVSA-N
XLogP5.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (CID 58095646) is N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is CCN1CCC(NC(=O)c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)CC1.
What is the InChIKey of N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is QTVXHIDGXFFFTG-HQNOHOLVSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-2-36-19-16-29(17-20-36)35-32(37)25-7-10-26(11-8-25)33(22-24-6-9-28(33)21-24)27-12-14-31(15-13-27)38-23-30-5-3-4-18-34-30/h3-5,7-8,10-15,18,24,28-29H,2,6,9,16-17,19-23H2,1H3,(H,35,37)/t24?,28-,33+/m1/s1.
What are the key properties of N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 509.69 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 58095646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).