1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C59H72N12O5 — CID 146531295

About 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146531295) has the molecular formula C59H72N12O5 and a molecular weight of 1029.30 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146531295
• Molecular Formula: C59H72N12O5
• Molecular Weight: 1029.30 g/mol
• Exact Mass: 1028.57
• IUPAC Name: 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CCCN(Cc4cc(N5CCc6c(nc(O[C@H](C)CN(C)C)nc6N6CCN(C(O)C=C)CC6)C5)c5ccccc5c4)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C59H72N12O5/c1-6-54(73)66-23-27-68(28-24-66)56-48-18-21-70(38-50(48)60-58(62-56)75-40(3)35-64(4)5)52-32-41(31-42-13-8-10-16-46(42)52)36-65-20-12-15-45(37-65)76-59-61-51-39-71(53-34-44(72)33-43-14-9-11-17-47(43)53)22-19-49(51)57(63-59)69-29-25-67(26-30-69)55(74)7-2/h6-11,13-14,16-17,31-34,40,45,54,72-73H,1-2,12,15,18-30,35-39H2,3-5H3/t40-,45-,54?/m1/s1
• InChIKey: IGSMGKRBPAAXFK-XFJCSOFHSA-N
• XLogP: 6.24
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.30
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146531295) is 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@@H]3CCCN(Cc4cc(N5CCc6c(nc(O[C@H](C)CN(C)C)nc6N6CCN(C(O)C=C)CC6)C5)c5ccccc5c4)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IGSMGKRBPAAXFK-XFJCSOFHSA-N. The full InChI is InChI=1S/C59H72N12O5/c1-6-54(73)66-23-27-68(28-24-66)56-48-18-21-70(38-50(48)60-58(62-56)75-40(3)35-64(4)5)52-32-41(31-42-13-8-10-16-46(42)52)36-65-20-12-15-45(37-65)76-59-61-51-39-71(53-34-44(72)33-43-14-9-11-17-47(43)53)22-19-49(51)57(63-59)69-29-25-67(26-30-69)55(74)7-2/h6-11,13-14,16-17,31-34,40,45,54,72-73H,1-2,12,15,18-30,35-39H2,3-5H3/t40-,45-,54?/m1/s1.

What are the key properties of 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1029.30 g/mol, XLogP of 6.24, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(3R)-1-[[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]methyl]piperidin-3-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).