2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide

C24H29N3O3 — CID 164640384

IUPAC2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1COC2(C1)CN(C(=O)CCCc1ccccc1)C2)NCc1ccncc1
InChIInChI=1S/C24H29N3O3/c28-22(26-15-20-9-11-25-12-10-20)13-21-14-24(30-16-21)17-27(18-24)23(29)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,21H,4,7-8,13-18H2,(H,26,28)/t21-/m0/s1
InChIKeyXKWIKGGPCMBMMV-NRFANRHFSA-N
MW407.51 g/mol
LogP2.73
Rot. Bonds8

About 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 164640384) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID164640384
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(C[C@@H]1COC2(C1)CN(C(=O)CCCc1ccccc1)C2)NCc1ccncc1
InChIInChI=1S/C24H29N3O3/c28-22(26-15-20-9-11-25-12-10-20)13-21-14-24(30-16-21)17-27(18-24)23(29)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,21H,4,7-8,13-18H2,(H,26,28)/t21-/m0/s1
InChIKeyXKWIKGGPCMBMMV-NRFANRHFSA-N
XLogP2.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7R)-2-(benzenesulfonyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 164639986
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-(4-phenylbutanoyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 167175944
4-phenyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]butanamide
CID 134712464
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
4-phenyl-1-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 91912436
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958
1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 42241699
1-(3,3-dimethylpiperazin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115273253
1-(4-benzylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 108976967
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119764304
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 164640384) is 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(C[C@@H]1COC2(C1)CN(C(=O)CCCc1ccccc1)C2)NCc1ccncc1.
What is the InChIKey of 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is XKWIKGGPCMBMMV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-22(26-15-20-9-11-25-12-10-20)13-21-14-24(30-16-21)17-27(18-24)23(29)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-12,21H,4,7-8,13-18H2,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 407.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-2-(4-phenylbutanoyl)-5-oxa-2-azaspiro[3.4]octan-7-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 164640384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).