methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

C34H39N5O6 — CID 20742814

About methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (PubChem CID 20742814) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• PubChem CID: 20742814
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• SMILES: COC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(CN4CCC(O)C4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C34H39N5O6/c1-34(2,3)21-16-28(31(43-4)29(17-21)38-33(42)44-5)37-32(41)36-27-10-11-30(26-9-7-6-8-25(26)27)45-24-12-14-35-22(18-24)19-39-15-13-23(40)20-39/h6-12,14,16-18,23,40H,13,15,19-20H2,1-5H3,(H,38,42)(H2,36,37,41)
• InChIKey: KSCCKZNBTAMKAG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 134.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The IUPAC name of methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (CID 20742814) is methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

What is the SMILES notation for methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The canonical SMILES for methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is COC(=O)Nc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(CN4CCC(O)C4)c3)c3ccccc23)c1OC.

What is the InChIKey of methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The InChIKey is KSCCKZNBTAMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-34(2,3)21-16-28(31(43-4)29(17-21)38-33(42)44-5)37-32(41)36-27-10-11-30(26-9-7-6-8-25(26)27)45-24-12-14-35-22(18-24)19-39-15-13-23(40)20-39/h6-12,14,16-18,23,40H,13,15,19-20H2,1-5H3,(H,38,42)(H2,36,37,41).

What are the key properties of methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate has a molecular weight of 613.72 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-tert-butyl-3-[[4-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 20742814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).