(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

C21H29N3O4 — CID 131683406

IUPAC(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]2O1
InChIInChI=1S/C21H29N3O4/c1-23(13-16-5-2-3-9-22-16)20(26)17-11-15-6-10-24(14-18(15)28-17)19(25)12-21(27)7-4-8-21/h2-3,5,9,15,17-18,27H,4,6-8,10-14H2,1H3/t15-,17?,18-/m0/s1
InChIKeyBZAGMAJPCZCKMF-YKOWGRMDSA-N
MW387.48 g/mol
LogP1.35
Rot. Bonds5

About (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide

(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (PubChem CID 131683406) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
PubChem CID131683406
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
SMILESCN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]2O1
InChIInChI=1S/C21H29N3O4/c1-23(13-16-5-2-3-9-22-16)20(26)17-11-15-6-10-24(14-18(15)28-17)19(25)12-21(27)7-4-8-21/h2-3,5,9,15,17-18,27H,4,6-8,10-14H2,1H3/t15-,17?,18-/m0/s1
InChIKeyBZAGMAJPCZCKMF-YKOWGRMDSA-N
XLogP1.35
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aR)-N-methyl-6-(3-methylcyclobutanecarbonyl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683607
(3aS,7aR)-N-methyl-N-(pyridin-2-ylmethyl)-6-(3-pyrimidin-5-ylpropanoyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 131683146
(2R,3aS,7aS)-6-cyclopropylsulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155877537
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388672
(2S,3aR,6aR)-4-(furan-3-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124820150
(2R,3R)-5-(2-cyclopentylacetyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493139
(2R,3aR,7aR)-6-[2-(dimethylamino)ethyl]-N-(2-pyridin-2-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124809776
2-benzyl-9-(cyclopropylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decane-7-carboxamide
CID 131668676
1-(2,2-dimethylpropanoyl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 86824162
(2S,3aS,7aS)-6-(dimethylsulfamoyl)-N-(2-pyridin-2-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155876589
N-methyl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboxamide
CID 115590459
(2S,3S)-N-methyl-5-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396726

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide (CID 131683406) is (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is CN(Cc1ccccn1)C(=O)C1C[C@@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]2O1.
What is the InChIKey of (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
The InChIKey is BZAGMAJPCZCKMF-YKOWGRMDSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23(13-16-5-2-3-9-22-16)20(26)17-11-15-6-10-24(14-18(15)28-17)19(25)12-21(27)7-4-8-21/h2-3,5,9,15,17-18,27H,4,6-8,10-14H2,1H3/t15-,17?,18-/m0/s1.
What are the key properties of (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide?
(3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-[2-(1-hydroxycyclobutyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 131683406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).