2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C33H40N6O — CID 158092960

About 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 158092960) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 158092960
• Molecular Formula: C33H40N6O
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.33
• IUPAC Name: 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: [C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)C1
• InChI: InChI=1S/C33H40N6O/c1-34-19-25-7-5-17-39(21-25)32-29-15-18-38(31-12-4-9-26-8-2-3-11-28(26)31)22-30(29)35-33(36-32)40-23-27-10-6-16-37(27)20-24-13-14-24/h2-4,8-9,11-12,24-25,27H,5-7,10,13-23H2/t25?,27-/m0/s1
• InChIKey: SWQYUBCDPGZVEH-GPNIZQGCSA-N
• XLogP: 5.58
• TPSA: 49.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 158092960) is 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is [C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3CC3CC3)nc3c2CCN(c2cccc4ccccc24)C3)C1.

What is the InChIKey of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is SWQYUBCDPGZVEH-GPNIZQGCSA-N. The full InChI is InChI=1S/C33H40N6O/c1-34-19-25-7-5-17-39(21-25)32-29-15-18-38(31-12-4-9-26-8-2-3-11-28(26)31)22-30(29)35-33(36-32)40-23-27-10-6-16-37(27)20-24-13-14-24/h2-4,8-9,11-12,24-25,27H,5-7,10,13-23H2/t25?,27-/m0/s1.

What are the key properties of 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 536.72 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 158092960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).