(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C54H60N12O6 — CID 54662680

About (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54662680) has the molecular formula C54H60N12O6 and a molecular weight of 973.15 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
• PubChem CID: 54662680
• Molecular Formula: C54H60N12O6
• Molecular Weight: 973.15 g/mol
• Exact Mass: 972.48
• IUPAC Name: (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
• SMILES: C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)N(Cc3cncnc3)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)N(Cc3cncnc3)[C@H]21
• InChI: InChI=1S/2C27H30N6O3/c2*1-2-3-20-4-5-23-24-21(15-32(23)27(20)36)22(16-34)25(33(24)14-19-12-29-17-30-13-19)26(35)31-11-8-18-6-9-28-10-7-18/h2*2-7,9-10,12-13,17,21-22,24-25,34H,8,11,14-16H2,1H3,(H,31,35)/b3-2+;3-2-/t2*21-,22-,24+,25-/m11/s1
• InChIKey: CMCKBGYDVCKIKH-IVUMAWKZSA-N
• XLogP: 3.18
• TPSA: 226.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The IUPAC name of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54662680) is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

What is the SMILES notation for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The canonical SMILES for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)N(Cc3cncnc3)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCc3ccncc3)N(Cc3cncnc3)[C@H]21.

What is the InChIKey of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

The InChIKey is CMCKBGYDVCKIKH-IVUMAWKZSA-N. The full InChI is InChI=1S/2C27H30N6O3/c2*1-2-3-20-4-5-23-24-21(15-32(23)27(20)36)22(16-34)25(33(24)14-19-12-29-17-30-13-19)26(35)31-11-8-18-6-9-28-10-7-18/h2*2-7,9-10,12-13,17,21-22,24-25,34H,8,11,14-16H2,1H3,(H,31,35)/b3-2+;3-2-/t2*21-,22-,24+,25-/m11/s1.

What are the key properties of (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 973.15 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).