N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide

C59H54F3N9O10 — CID 178153395

About N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide

N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide (PubChem CID 178153395) has the molecular formula C59H54F3N9O10 and a molecular weight of 1106.13 g/mol. Its IUPAC name is N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide
• PubChem CID: 178153395
• Molecular Formula: C59H54F3N9O10
• Molecular Weight: 1106.13 g/mol
• Exact Mass: 1105.39
• IUPAC Name: N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6C(=O)C(=C)COc5ccc6c(c5)C(CNC(=O)CO)=C5Cn7c(cc8c(c7=O)COC(=O)C8(O)CC)C5N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C59H54F3N9O10/c1-4-36-44(61)9-7-30-13-34(73)15-38(48(30)36)51-49(62)52-40(20-64-51)53(67-57(66-52)81-28-58-11-6-12-69(58)21-31(60)18-58)68-22-32-14-33(23-68)71(32)54(75)29(3)26-79-35-8-10-45-37(16-35)39(19-63-47(74)25-72)41-24-70-46(50(41)65-45)17-43-42(55(70)76)27-80-56(77)59(43,78)5-2/h1,7-10,13,15-17,20,31-33,50,65,72-73,78H,3,5-6,11-12,14,18-19,21-28H2,2H3,(H,63,74)
• InChIKey: JVNKPQVBFFWUCE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.13
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide?

The IUPAC name of N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide (CID 178153395) is N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide?

The canonical SMILES for N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC(C5)N6C(=O)C(=C)COc5ccc6c(c5)C(CNC(=O)CO)=C5Cn7c(cc8c(c7=O)COC(=O)C8(O)CC)C5N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide?

The InChIKey is JVNKPQVBFFWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54F3N9O10/c1-4-36-44(61)9-7-30-13-34(73)15-38(48(30)36)51-49(62)52-40(20-64-51)53(67-57(66-52)81-28-58-11-6-12-69(58)21-31(60)18-58)68-22-32-14-33(23-68)71(32)54(75)29(3)26-79-35-8-10-45-37(16-35)39(19-63-47(74)25-72)41-24-70-46(50(41)65-45)17-43-42(55(70)76)27-80-56(77)59(43,78)5-2/h1,7-10,13,15-17,20,31-33,50,65,72-73,78H,3,5-6,11-12,14,18-19,21-28H2,2H3,(H,63,74).

What are the key properties of N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide?

N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide has a molecular weight of 1106.13 g/mol, XLogP of 5.05, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[19-ethyl-7-[2-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]prop-2-enoxy]-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),4(9),5,7,10,15(20)-hexaen-10-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 178153395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).