tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate

C30H31N5O4 — CID 158488261

IUPACtert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(C4=CC=NC4)nccc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(36)35-24-6-5-21(37-4)15-20(24)16-25(35)23-17-26(34-11-13-38-14-12-34)33-28-22(23)8-10-32-27(28)19-7-9-31-18-19/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyHIJHYQFOWVEQBC-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate

tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate (PubChem CID 158488261) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
PubChem CID158488261
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Nametert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(C4=CC=NC4)nccc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(36)35-24-6-5-21(37-4)15-20(24)16-25(35)23-17-26(34-11-13-38-14-12-34)33-28-22(23)8-10-32-27(28)19-7-9-31-18-19/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyHIJHYQFOWVEQBC-UHFFFAOYSA-N
XLogP5.35
TPSA91.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate (CID 158488261) is tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate is COc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(C4=CC=NC4)nccc13)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The InChIKey is HIJHYQFOWVEQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-30(2,3)39-29(36)35-24-6-5-21(37-4)15-20(24)16-25(35)23-17-26(34-11-13-38-14-12-34)33-28-22(23)8-10-32-27(28)19-7-9-31-18-19/h5-10,15-17H,11-14,18H2,1-4H3.
What are the key properties of tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 158488261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).