(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

C19H25N3OS — CID 97460501

IUPAC(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1cccnc1)[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H25N3OS/c1-21(12-15-5-2-8-20-11-15)18-14-22(13-16-6-4-10-24-16)17-7-3-9-23-19(17)18/h2,4-6,8,10-11,17-19H,3,7,9,12-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyNPTOZEKDICTOTD-QRVBRYPASA-N
MW343.50 g/mol
LogP3.01
Rot. Bonds5

About (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine

(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (PubChem CID 97460501) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
PubChem CID97460501
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
SMILESCN(Cc1cccnc1)[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C19H25N3OS/c1-21(12-15-5-2-8-20-11-15)18-14-22(13-16-6-4-10-24-16)17-7-3-9-23-19(17)18/h2,4-6,8,10-11,17-19H,3,7,9,12-14H2,1H3/t17-,18-,19+/m1/s1
InChIKeyNPTOZEKDICTOTD-QRVBRYPASA-N
XLogP3.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine with MolForge

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Related Compounds

(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380135
(3R,3aR,7aS)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124826232
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129
N-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine
CID 124792814
3-[(3R,3aR,7aR)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea;bis(2,2,2-trifluoroacetic acid)
CID 155833018
(3S)-N-methyl-N-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371337
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461596
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379111
N-[(3S,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842376
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023985
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The IUPAC name of (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine (CID 97460501) is (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine.
What is the SMILES notation for (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The canonical SMILES for (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is CN(Cc1cccnc1)[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
The InChIKey is NPTOZEKDICTOTD-QRVBRYPASA-N. The full InChI is InChI=1S/C19H25N3OS/c1-21(12-15-5-2-8-20-11-15)18-14-22(13-16-6-4-10-24-16)17-7-3-9-23-19(17)18/h2,4-6,8,10-11,17-19H,3,7,9,12-14H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine?
(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine has a molecular weight of 343.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine is sourced from PubChem (CID 97460501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).