(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C21H26N2O4 — CID 124796632

IUPAC(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)NCc3ccco3)C[C@@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C21H26N2O4/c1-25-17-6-4-15(5-7-17)13-23-14-16(11-20-19(23)8-10-27-20)21(24)22-12-18-3-2-9-26-18/h2-7,9,16,19-20H,8,10-14H2,1H3,(H,22,24)/t16-,19+,20+/m1/s1
InChIKeyMRSMCQRZWVMBDK-UXPWSPDFSA-N
MW370.45 g/mol
LogP2.58
Rot. Bonds6

About (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 124796632) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID124796632
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCOc1ccc(CN2C[C@H](C(=O)NCc3ccco3)C[C@@H]3OCC[C@@H]32)cc1
InChIInChI=1S/C21H26N2O4/c1-25-17-6-4-15(5-7-17)13-23-14-16(11-20-19(23)8-10-27-20)21(24)22-12-18-3-2-9-26-18/h2-7,9,16,19-20H,8,10-14H2,1H3,(H,22,24)/t16-,19+,20+/m1/s1
InChIKeyMRSMCQRZWVMBDK-UXPWSPDFSA-N
XLogP2.58
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aR,6S,7aR)-N,4-bis(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380410
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155841804
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829213
(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365132
(3aS,6R,7aS)-4-(cyclopentylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124783284
(3aR,6R,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97362955
(3aS,6S,7aS)-4-[2-(diethylamino)ethyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 134689546
(3aR,6S,7aR)-4-ethylsulfonyl-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97380428
(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(3-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155875892
(3aR,6S,7aR)-4-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365129
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 155879162
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155877207

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 124796632) is (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is COc1ccc(CN2C[C@H](C(=O)NCc3ccco3)C[C@@H]3OCC[C@@H]32)cc1.
What is the InChIKey of (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is MRSMCQRZWVMBDK-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-25-17-6-4-15(5-7-17)13-23-14-16(11-20-19(23)8-10-27-20)21(24)22-12-18-3-2-9-26-18/h2-7,9,16,19-20H,8,10-14H2,1H3,(H,22,24)/t16-,19+,20+/m1/s1.
What are the key properties of (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 124796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).