(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C18H28N2OS — CID 124811407

IUPAC(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1ccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)s1
InChIInChI=1S/C18H28N2OS/c1-14-4-5-16(22-14)10-20-9-6-15-13-21-18(17(15)11-20)12-19-7-2-3-8-19/h4-5,15,17-18H,2-3,6-13H2,1H3/t15-,17-,18+/m1/s1
InChIKeyBBPOAKGPXYBNCD-NXHRZFHOSA-N
MW320.50 g/mol
LogP2.99
Rot. Bonds4

About (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 124811407) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID124811407
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1ccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)s1
InChIInChI=1S/C18H28N2OS/c1-14-4-5-16(22-14)10-20-9-6-15-13-21-18(17(15)11-20)12-19-7-2-3-8-19/h4-5,15,17-18H,2-3,6-13H2,1H3/t15-,17-,18+/m1/s1
InChIKeyBBPOAKGPXYBNCD-NXHRZFHOSA-N
XLogP2.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 124811407) is (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1ccc(CN2CC[C@@H]3CO[C@@H](CN4CCCC4)[C@@H]3C2)s1.
What is the InChIKey of (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is BBPOAKGPXYBNCD-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-14-4-5-16(22-14)10-20-9-6-15-13-21-18(17(15)11-20)12-19-7-2-3-8-19/h4-5,15,17-18H,2-3,6-13H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 320.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-5-[(5-methylthiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 124811407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).