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

C30H32N2O3 — CID 66864463

IUPACN-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESO=C(NCC1(O)CC1)c1ccc([C@@]2(c3ccc(OCc4ccccn4)cc3)C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C30H32N2O3/c33-28(32-20-29(34)14-15-29)22-5-8-23(9-6-22)30(18-21-4-7-25(30)17-21)24-10-12-27(13-11-24)35-19-26-3-1-2-16-31-26/h1-3,5-6,8-13,16,21,25,34H,4,7,14-15,17-20H2,(H,32,33)/t21-,25+,30-/m1/s1
InChIKeyNYRCRLWOLJNQAT-WKJRGHSNSA-N
MW468.60 g/mol
LogP5.02
Rot. Bonds8

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

N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 66864463) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID66864463
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC NameN-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESO=C(NCC1(O)CC1)c1ccc([C@@]2(c3ccc(OCc4ccccn4)cc3)C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C30H32N2O3/c33-28(32-20-29(34)14-15-29)22-5-8-23(9-6-22)30(18-21-4-7-25(30)17-21)24-10-12-27(13-11-24)35-19-26-3-1-2-16-31-26/h1-3,5-6,8-13,16,21,25,34H,4,7,14-15,17-20H2,(H,32,33)/t21-,25+,30-/m1/s1
InChIKeyNYRCRLWOLJNQAT-WKJRGHSNSA-N
XLogP5.02
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (CID 66864463) is N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is O=C(NCC1(O)CC1)c1ccc([C@@]2(c3ccc(OCc4ccccn4)cc3)C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is NYRCRLWOLJNQAT-WKJRGHSNSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-28(32-20-29(34)14-15-29)22-5-8-23(9-6-22)30(18-21-4-7-25(30)17-21)24-10-12-27(13-11-24)35-19-26-3-1-2-16-31-26/h1-3,5-6,8-13,16,21,25,34H,4,7,14-15,17-20H2,(H,32,33)/t21-,25+,30-/m1/s1.
What are the key properties of N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?
N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 66864463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).