3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile

C32H34N14O2 — CID 159637773

About 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 159637773) has the molecular formula C32H34N14O2 and a molecular weight of 646.72 g/mol. Its IUPAC name is 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 159637773
• Molecular Formula: C32H34N14O2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.30
• IUPAC Name: 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile
• SMILES: CC[C@@H]1CN(C(=O)CC#N)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.CC[C@H]1CN(C(=O)CC#N)CC1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/2C16H17N7O/c2*1-2-10-8-22(14(24)3-5-17)9-11(10)16-21-20-13-7-19-15-12(23(13)16)4-6-18-15/h2*4,6-7,10-11,18H,2-3,8-9H2,1H3/t10-,11?;10-,11+/m01/s1
• InChIKey: MPYQKFZIXDWYHP-CTQMYRLLSA-N
• XLogP: 2.94
• TPSA: 205.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile (CID 159637773) is 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile is CC[C@@H]1CN(C(=O)CC#N)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.CC[C@H]1CN(C(=O)CC#N)CC1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile?

The InChIKey is MPYQKFZIXDWYHP-CTQMYRLLSA-N. The full InChI is InChI=1S/2C16H17N7O/c2*1-2-10-8-22(14(24)3-5-17)9-11(10)16-21-20-13-7-19-15-12(23(13)16)4-6-18-15/h2*4,6-7,10-11,18H,2-3,8-9H2,1H3/t10-,11?;10-,11+/m01/s1.

What are the key properties of 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 646.72 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile;3-[(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 159637773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).