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

C34H41N7O2 — CID 166818712

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

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818712) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166818712
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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(c2cccc4c2C2CC2C4)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H41N7O2/c1-2-30(42)41-17-16-39(20-25(41)8-12-35)32-26-9-15-38(29-7-3-6-23-18-24-19-27(24)31(23)29)21-28(26)36-33(37-32)43-22-34-10-4-13-40(34)14-5-11-34/h2-3,6-7,24-25,27H,1,4-5,8-11,13-22H2/t24?,25-,27?/m0/s1
• InChIKey: RVCQUUBCWRIJGY-AYIJWJHJSA-N
• XLogP: 3.82
• 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	579.75
LogP ≤ 5	3.82
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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818712) is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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(c2cccc4c2C2CC2C4)C3)C[C@@H]1CC#N.

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

The InChIKey is RVCQUUBCWRIJGY-AYIJWJHJSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-2-30(42)41-17-16-39(20-25(41)8-12-35)32-26-9-15-38(29-7-3-6-23-18-24-19-27(24)31(23)29)21-28(26)36-33(37-32)43-22-34-10-4-13-40(34)14-5-11-34/h2-3,6-7,24-25,27H,1,4-5,8-11,13-22H2/t24?,25-,27?/m0/s1.

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

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 579.75 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).