(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C20H28N2O3 — CID 97380168

IUPAC(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(CN2CC[C@H]3O[C@@H](C(=O)NCC4CC4)CC[C@H]32)cc1
InChIInChI=1S/C20H28N2O3/c1-24-16-6-4-15(5-7-16)13-22-11-10-18-17(22)8-9-19(25-18)20(23)21-12-14-2-3-14/h4-7,14,17-19H,2-3,8-13H2,1H3,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyNJXMXLCOSPTSFJ-GUDVDZBRSA-N
MW344.45 g/mol
LogP2.34
Rot. Bonds6

About (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97380168) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97380168
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(CN2CC[C@H]3O[C@@H](C(=O)NCC4CC4)CC[C@H]32)cc1
InChIInChI=1S/C20H28N2O3/c1-24-16-6-4-15(5-7-16)13-22-11-10-18-17(22)8-9-19(25-18)20(23)21-12-14-2-3-14/h4-7,14,17-19H,2-3,8-13H2,1H3,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyNJXMXLCOSPTSFJ-GUDVDZBRSA-N
XLogP2.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97380168) is (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is COc1ccc(CN2CC[C@H]3O[C@@H](C(=O)NCC4CC4)CC[C@H]32)cc1.
What is the InChIKey of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NJXMXLCOSPTSFJ-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-16-6-4-15(5-7-16)13-22-11-10-18-17(22)8-9-19(25-18)20(23)21-12-14-2-3-14/h4-7,14,17-19H,2-3,8-13H2,1H3,(H,21,23)/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 344.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97380168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).