(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H27N5O2 — CID 97364953

IUPAC(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(NC(=O)[C@H]2CC[C@@H]3[C@@H](CCN3c3ncccn3)O2)CC1
InChIInChI=1S/C18H27N5O2/c1-22-10-5-13(6-11-22)21-17(24)16-4-3-14-15(25-16)7-12-23(14)18-19-8-2-9-20-18/h2,8-9,13-16H,3-7,10-12H2,1H3,(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyDFWFDRQTCYRGAH-BZUAXINKSA-N
MW345.45 g/mol
LogP0.81
Rot. Bonds3

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

(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97364953) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97364953
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(NC(=O)[C@H]2CC[C@@H]3[C@@H](CCN3c3ncccn3)O2)CC1
InChIInChI=1S/C18H27N5O2/c1-22-10-5-13(6-11-22)21-17(24)16-4-3-14-15(25-16)7-12-23(14)18-19-8-2-9-20-18/h2,8-9,13-16H,3-7,10-12H2,1H3,(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyDFWFDRQTCYRGAH-BZUAXINKSA-N
XLogP0.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-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-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97364953) is (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-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-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is CN1CCC(NC(=O)[C@H]2CC[C@@H]3[C@@H](CCN3c3ncccn3)O2)CC1.
What is the InChIKey of (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is DFWFDRQTCYRGAH-BZUAXINKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-22-10-5-13(6-11-22)21-17(24)16-4-3-14-15(25-16)7-12-23(14)18-19-8-2-9-20-18/h2,8-9,13-16H,3-7,10-12H2,1H3,(H,21,24)/t14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97364953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).