(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C21H27N3O2 — CID 97461406

IUPAC(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc3ccccc3n2)O1
InChIInChI=1S/C21H27N3O2/c1-14(2)22-21(25)20-10-9-18-19(26-20)11-12-24(18)13-16-8-7-15-5-3-4-6-17(15)23-16/h3-8,14,18-20H,9-13H2,1-2H3,(H,22,25)/t18-,19-,20+/m1/s1
InChIKeyNNJCWAFTNNCDKV-AQNXPRMDSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds4

About (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461406) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461406
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc3ccccc3n2)O1
InChIInChI=1S/C21H27N3O2/c1-14(2)22-21(25)20-10-9-18-19(26-20)11-12-24(18)13-16-8-7-15-5-3-4-6-17(15)23-16/h3-8,14,18-20H,9-13H2,1-2H3,(H,22,25)/t18-,19-,20+/m1/s1
InChIKeyNNJCWAFTNNCDKV-AQNXPRMDSA-N
XLogP2.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-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,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461406) is (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CC(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc3ccccc3n2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NNJCWAFTNNCDKV-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14(2)22-21(25)20-10-9-18-19(26-20)11-12-24(18)13-16-8-7-15-5-3-4-6-17(15)23-16/h3-8,14,18-20H,9-13H2,1-2H3,(H,22,25)/t18-,19-,20+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-propan-2-yl-1-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).