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

C29H30N6O3 — CID 122585617

IUPACtert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N6O3/c1-18-5-6-23-19(15-18)16-24(35(23)28(36)38-29(2,3)4)21-17-25(34-11-13-37-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22/h5-10,15-17H,11-14H2,1-4H3,(H,31,33)
InChIKeyOHXMFWBEMGFUPM-UHFFFAOYSA-N
MW510.60 g/mol
LogP5.57
Rot. Bonds3

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

tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate (PubChem CID 122585617) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
PubChem CID122585617
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Nametert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)n2C(=O)OC(C)(C)C
InChIInChI=1S/C29H30N6O3/c1-18-5-6-23-19(15-18)16-24(35(23)28(36)38-29(2,3)4)21-17-25(34-11-13-37-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22/h5-10,15-17H,11-14H2,1-4H3,(H,31,33)
InChIKeyOHXMFWBEMGFUPM-UHFFFAOYSA-N
XLogP5.57
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate (CID 122585617) is tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate is Cc1ccc2c(c1)cc(-c1cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc13)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
The InChIKey is OHXMFWBEMGFUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-18-5-6-23-19(15-18)16-24(35(23)28(36)38-29(2,3)4)21-17-25(34-11-13-37-14-12-34)32-26-20(21)7-9-30-27(26)22-8-10-31-33-22/h5-10,15-17H,11-14H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate?
tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate is sourced from PubChem (CID 122585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).