1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C29H35N5O2 — CID 129455682

About 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 129455682) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one
• PubChem CID: 129455682
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one
• SMILES: COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)CCCNc4ncccn4)C[C@H]23)cc1
• InChI: InChI=1S/C29H35N5O2/c1-36-24-12-10-23(11-13-24)25-20-34(19-22-7-3-2-4-8-22)27-14-18-33(21-26(25)27)28(35)9-5-15-30-29-31-16-6-17-32-29/h2-4,6-8,10-13,16-17,25-27H,5,9,14-15,18-21H2,1H3,(H,30,31,32)/t25-,26-,27-/m1/s1
• InChIKey: JENYFWJLXKQTIW-ZONZVBGPSA-N
• XLogP: 4.19
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The IUPAC name of 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 129455682) is 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

What is the SMILES notation for 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The canonical SMILES for 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one is COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)CCCNc4ncccn4)C[C@H]23)cc1.

What is the InChIKey of 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The InChIKey is JENYFWJLXKQTIW-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-36-24-12-10-23(11-13-24)25-20-34(19-22-7-3-2-4-8-22)27-14-18-33(21-26(25)27)28(35)9-5-15-30-29-31-16-6-17-32-29/h2-4,6-8,10-13,16-17,25-27H,5,9,14-15,18-21H2,1H3,(H,30,31,32)/t25-,26-,27-/m1/s1.

What are the key properties of 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 485.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,7aR)-1-benzyl-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 129455682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).