1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one

C30H39N5O3 — CID 163374840

About 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163374840) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163374840
• Molecular Formula: C30H39N5O3
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.31
• IUPAC Name: 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCC2(CCCc4ccccc42)O3)CC1
• InChI: InChI=1S/C30H39N5O3/c1-3-26(36)34-17-19-35(20-18-34)27-24-13-15-30(14-7-10-22-9-5-6-12-25(22)30)38-28(24)32-29(31-27)37-21-23-11-8-16-33(23)4-2/h3,5-6,9,12,23H,1,4,7-8,10-11,13-21H2,2H3/t23-,30?/m0/s1
• InChIKey: KMQQGUSDDWTKTJ-IHOKFDBFSA-N
• XLogP: 3.73
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.73
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 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one (CID 163374840) is 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCC2(CCCc4ccccc42)O3)CC1.

What is the InChIKey of 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KMQQGUSDDWTKTJ-IHOKFDBFSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-3-26(36)34-17-19-35(20-18-34)27-24-13-15-30(14-7-10-22-9-5-6-12-25(22)30)38-28(24)32-29(31-27)37-21-23-11-8-16-33(23)4-2/h3,5-6,9,12,23H,1,4,7-8,10-11,13-21H2,2H3/t23-,30?/m0/s1.

What are the key properties of 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 517.67 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163374840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).