(E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one

C33H38ClN5O2 — CID 176597068

About (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one

(E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one (PubChem CID 176597068) has the molecular formula C33H38ClN5O2 and a molecular weight of 572.15 g/mol. Its IUPAC name is (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one
• PubChem CID: 176597068
• Molecular Formula: C33H38ClN5O2
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.27
• IUPAC Name: (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one
• SMILES: C/C=C/C(=O)C1C2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)CC21
• InChI: InChI=1S/C33H38ClN5O2/c1-3-7-29(40)31-23-13-17-39(18-25(23)31)32-24-14-16-38(28-12-5-9-21-8-4-11-26(34)30(21)28)19-27(24)35-33(36-32)41-20-22-10-6-15-37(22)2/h3-5,7-9,11-12,22-23,25,31H,6,10,13-20H2,1-2H3/b7-3+/t22-,23?,25?,31?/m0/s1
• InChIKey: ZSXPTDXKDXATJK-NJNRHWTPSA-N
• XLogP: 5.54
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one (CID 176597068) is (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one is C/C=C/C(=O)C1C2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)CC21.

What is the InChIKey of (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one?

The InChIKey is ZSXPTDXKDXATJK-NJNRHWTPSA-N. The full InChI is InChI=1S/C33H38ClN5O2/c1-3-7-29(40)31-23-13-17-39(18-25(23)31)32-24-14-16-38(28-12-5-9-21-8-4-11-26(34)30(21)28)19-27(24)35-33(36-32)41-20-22-10-6-15-37(22)2/h3-5,7-9,11-12,22-23,25,31H,6,10,13-20H2,1-2H3/b7-3+/t22-,23?,25?,31?/m0/s1.

What are the key properties of (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one?

(E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one has a molecular weight of 572.15 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[4.1.0]heptan-7-yl]but-2-en-1-one is sourced from PubChem (CID 176597068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).