N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C49H69ClN8O5 — CID 171082816

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082816) has the molecular formula C49H69ClN8O5 and a molecular weight of 885.59 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171082816
• Molecular Formula: C49H69ClN8O5
• Molecular Weight: 885.59 g/mol
• Exact Mass: 884.51
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CN1C=C(c2cc(C(C)(C)O)ccc2OC2CCC(CCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)C2CCNC2C1=O
• InChI: InChI=1S/C49H69ClN8O5/c1-47(2)44(48(3,4)45(47)62-34-13-11-31(24-51)38(50)23-34)56-42(59)32-26-54-46(55-27-32)58-20-17-29(18-21-58)8-9-30-10-15-40(53-25-30)63-39-14-12-33(49(5,6)61)22-36(39)37-28-57(7)43(60)41-35(37)16-19-52-41/h11-14,22-23,28-30,32,35,40-41,44-46,52-55,61H,8-10,15-21,25-27H2,1-7H3,(H,56,59)
• InChIKey: WOMUWLKGAYNBNJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 163.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082816) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(C(C)(C)O)ccc2OC2CCC(CCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)C2CCNC2C1=O.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is WOMUWLKGAYNBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69ClN8O5/c1-47(2)44(48(3,4)45(47)62-34-13-11-31(24-51)38(50)23-34)56-42(59)32-26-54-46(55-27-32)58-20-17-29(18-21-58)8-9-30-10-15-40(53-25-30)63-39-14-12-33(49(5,6)61)22-36(39)37-28-57(7)43(60)41-35(37)16-19-52-41/h11-14,22-23,28-30,32,35,40-41,44-46,52-55,61H,8-10,15-21,25-27H2,1-7H3,(H,56,59).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 885.59 g/mol, XLogP of 5.52, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[6-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperidin-3-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).