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

IUPACpyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
SMILESCOc1c(NC(=O)Nc2ccc(-c3cnc(CN4CCOCC4)cn3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)OCc1cccnc1
InChIInChI=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)
InChIKeyQVFGQKPEKVESKH-UHFFFAOYSA-N
MW675.79 g/mol
LogP7.22
Rot. Bonds9

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 Namepyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
PubChem CID20729489
Molecular FormulaC38H41N7O5
Molecular Weight675.79 g/mol
Exact Mass675.32
IUPAC Namepyridin-3-ylmethyl N-[5-tert-butyl-2-methoxy-3-[[4-[5-(morpholin-4-ylmethyl)pyrazin-2-yl]naphthalen-1-yl]carbamoylamino]phenyl]carbamate
SMILESCOc1c(NC(=O)Nc2ccc(-c3cnc(CN4CCOCC4)cn3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)OCc1cccnc1
InChIInChI=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)
InChIKeyQVFGQKPEKVESKH-UHFFFAOYSA-N
XLogP7.22
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).