N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide

C61H70FN9O6 — CID 176552436

About N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide

N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 176552436) has the molecular formula C61H70FN9O6 and a molecular weight of 1044.29 g/mol. Its IUPAC name is N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 176552436
• Molecular Formula: C61H70FN9O6
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.54
• IUPAC Name: N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N(C)[C@H]5CN6CCC[C@@]6(COc6nc(N7CC8CC9CCC9CC(C7)N8)c7cnc(-c8cc(O)cc9ccccc89)c(F)c7n6)C5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C61H70FN9O6/c1-35(2)48-24-50(53(74)25-52(48)73)59(76)70-29-41-10-9-36(19-42(41)30-70)28-68-17-13-37(14-18-68)58(75)67(3)45-26-61(15-6-16-71(61)33-45)34-77-60-65-56-51(57(66-60)69-31-43-20-38-11-12-39(38)21-44(32-69)64-43)27-63-55(54(56)62)49-23-46(72)22-40-7-4-5-8-47(40)49/h4-5,7-10,19,22-25,27,35,37-39,43-45,64,72-74H,6,11-18,20-21,26,28-34H2,1-3H3/t38?,39?,43?,44?,45-,61+/m1/s1
• InChIKey: LRTZPJSKBLPDLP-VCNUTKHPSA-N
• XLogP: 8.70
• TPSA: 170.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide (CID 176552436) is N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N(C)[C@H]5CN6CCC[C@@]6(COc6nc(N7CC8CC9CCC9CC(C7)N8)c7cnc(-c8cc(O)cc9ccccc89)c(F)c7n6)C5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is LRTZPJSKBLPDLP-VCNUTKHPSA-N. The full InChI is InChI=1S/C61H70FN9O6/c1-35(2)48-24-50(53(74)25-52(48)73)59(76)70-29-41-10-9-36(19-42(41)30-70)28-68-17-13-37(14-18-68)58(75)67(3)45-26-61(15-6-16-71(61)33-45)34-77-60-65-56-51(57(66-60)69-31-43-20-38-11-12-39(38)21-44(32-69)64-43)27-63-55(54(56)62)49-23-46(72)22-40-7-4-5-8-47(40)49/h4-5,7-10,19,22-25,27,35,37-39,43-45,64,72-74H,6,11-18,20-21,26,28-34H2,1-3H3/t38?,39?,43?,44?,45-,61+/m1/s1.

What are the key properties of N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?

N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 1044.29 g/mol, XLogP of 8.70, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,8S)-8-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]-1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 176552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).