2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C55H57N9O7 — CID 178153665

About 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 178153665) has the molecular formula C55H57N9O7 and a molecular weight of 956.12 g/mol. Its IUPAC name is 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 178153665
• Molecular Formula: C55H57N9O7
• Molecular Weight: 956.12 g/mol
• Exact Mass: 955.44
• IUPAC Name: 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(CCOc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N
• InChI: InChI=1S/C55H57N9O7/c1-5-38-40-25-37(14-15-44(40)57-49-42(38)28-64-47(49)26-41-43(53(64)67)31-70-54(68)50(41)65)69-24-18-33(3)52(66)63-23-22-62(27-35(63)16-19-56)51-39-17-21-61(46-13-7-11-34-10-6-9-32(2)48(34)46)29-45(39)58-55(59-51)71-30-36-12-8-20-60(36)4/h6-7,9-11,13-15,25-26,35-36,50,65H,3,5,8,12,16-18,20-24,27-31H2,1-2,4H3
• InChIKey: URFNMUPDEVHDIO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 179.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.12
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 178153665) is 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(CCOc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2O)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.

What is the InChIKey of 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is URFNMUPDEVHDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N9O7/c1-5-38-40-25-37(14-15-44(40)57-49-42(38)28-64-47(49)26-41-43(53(64)67)31-70-54(68)50(41)65)69-24-18-33(3)52(66)63-23-22-62(27-35(63)16-19-56)51-39-17-21-61(46-13-7-11-34-10-6-9-32(2)48(34)46)29-45(39)58-55(59-51)71-30-36-12-8-20-60(36)4/h6-7,9-11,13-15,25-26,35-36,50,65H,3,5,8,12,16-18,20-24,27-31H2,1-2,4H3.

What are the key properties of 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 956.12 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]-2-methylidenebutanoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 178153665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).