2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H43N7O2 — CID 166818752

About 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818752) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818752
• Molecular Formula: C34H43N7O2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H43N7O2/c1-3-31(42)41-18-17-39(21-26(41)9-13-35)32-27-10-16-38(30-8-4-7-25-19-24(2)20-28(25)30)22-29(27)36-33(37-32)43-23-34-11-5-14-40(34)15-6-12-34/h3-4,7-8,24,26H,1,5-6,9-12,14-23H2,2H3/t24-,26+/m1/s1
• InChIKey: NHTVYSWSJRAJON-RSXGOPAZSA-N
• XLogP: 3.90
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818752) is 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is NHTVYSWSJRAJON-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-3-31(42)41-18-17-39(21-26(41)9-13-35)32-27-10-16-38(30-8-4-7-25-19-24(2)20-28(25)30)22-29(27)36-33(37-32)43-23-34-11-5-14-40(34)15-6-12-34/h3-4,7-8,24,26H,1,5-6,9-12,14-23H2,2H3/t24-,26+/m1/s1.

What are the key properties of 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 581.77 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).