pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate

C38H41N7O5 — CID 20729489

About pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate

pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate (PubChem CID 20729489) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
• PubChem CID: 20729489
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
• SMILES: COc1c(NC(=O)Nc2ccc(-c3cnc(CN4CCOCC4)cn3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)OCc1cccnc1
• InChI: InChI=1S/C38H41N7O5/c1-38(2,3)26-18-32(35(48-4)33(19-26)44-37(47)50-24-25-8-7-13-39-20-25)43-36(46)42-31-12-11-30(28-9-5-6-10-29(28)31)34-22-40-27(21-41-34)23-45-14-16-49-17-15-45/h5-13,18-22H,14-17,23-24H2,1-4H3,(H,44,47)(H2,42,43,46)
• InChIKey: QVFGQKPEKVESKH-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate (CID 20729489) is pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate is COc1c(NC(=O)Nc2ccc(-c3cnc(CN4CCOCC4)cn3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)OCc1cccnc1.

What is the InChIKey of pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate?

The InChIKey is QVFGQKPEKVESKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-38(2,3)26-18-32(35(48-4)33(19-26)44-37(47)50-24-25-8-7-13-39-20-25)43-36(46)42-31-12-11-30(28-9-5-6-10-29(28)31)34-22-40-27(21-41-34)23-45-14-16-49-17-15-45/h5-13,18-22H,14-17,23-24H2,1-4H3,(H,44,47)(H2,42,43,46).

What are the key properties of pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate?

pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate has a molecular weight of 675.79 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 20729489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).