tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate

C42H49Cl2N5O6 — CID 170696487

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (PubChem CID 170696487) has the molecular formula C42H49Cl2N5O6 and a molecular weight of 790.79 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
• PubChem CID: 170696487
• Molecular Formula: C42H49Cl2N5O6
• Molecular Weight: 790.79 g/mol
• Exact Mass: 789.31
• IUPAC Name: tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC1(O)CC1
• InChI: InChI=1S/C42H49Cl2N5O6/c1-26(50)48-20-15-30(16-21-48)49(40(51)55-41(2,3)4)24-29-12-13-34(47-39(29)54-6)33-9-7-8-31(36(33)43)32-14-19-46-38(37(32)44)27-10-11-28(35(22-27)53-5)23-45-25-42(52)17-18-42/h7-14,19,22,30,45,52H,15-18,20-21,23-25H2,1-6H3
• InChIKey: FTYBDIUNYBQZKP-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.79
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (CID 170696487) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN(C(=O)OC(C)(C)C)C5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNCC1(O)CC1.

What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

The InChIKey is FTYBDIUNYBQZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2N5O6/c1-26(50)48-20-15-30(16-21-48)49(40(51)55-41(2,3)4)24-29-12-13-34(47-39(29)54-6)33-9-7-8-31(36(33)43)32-14-19-46-38(37(32)44)27-10-11-28(35(22-27)53-5)23-45-25-42(52)17-18-42/h7-14,19,22,30,45,52H,15-18,20-21,23-25H2,1-6H3.

What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?

tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate has a molecular weight of 790.79 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-[[6-[2-chloro-3-[3-chloro-2-[4-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 170696487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).