tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid

C30H29N5O2 — CID 25057611

IUPACtert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4ccn5cnnc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H29N5O2/c1-29(2,3)35(28(36)37)30(15-7-16-30)22-12-10-21(11-13-22)26-23(20-8-5-4-6-9-20)18-24-25(32-26)14-17-34-19-31-33-27(24)34/h4-6,8-14,17-19H,7,15-16H2,1-3H3,(H,36,37)
InChIKeyOBSCTCMPILMGDN-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.77
Rot. Bonds4

About tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 25057611) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID25057611
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Nametert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4ccn5cnnc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H29N5O2/c1-29(2,3)35(28(36)37)30(15-7-16-30)22-12-10-21(11-13-22)26-23(20-8-5-4-6-9-20)18-24-25(32-26)14-17-34-19-31-33-27(24)34/h4-6,8-14,17-19H,7,15-16H2,1-3H3,(H,36,37)
InChIKeyOBSCTCMPILMGDN-UHFFFAOYSA-N
XLogP6.77
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid with MolForge

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Related Compounds

4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
6-[(6-Phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]quinoline
CID 57691278
5,6,7,8-Tetrahydro-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-N-(phenylmethyl)-4-quinazolinamine
CID 90032070
US11312705, Example 7
CID 142426979
4-[6-[4-(4-Piperidinyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 58170113
1-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 9551139
[3-(6-Dimethylamino-4-methyl-pyridin-3-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-naphthalen-2-ylmethyl-propyl-amine
CID 11375016
1-isopropyl-3-(isoquinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905215
1-isopropyl-3-(isoquinolin-7-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905217
5-Methyl-3-phenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 42640811

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid (CID 25057611) is tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4ccn5cnnc5c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is OBSCTCMPILMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-29(2,3)35(28(36)37)30(15-7-16-30)22-12-10-21(11-13-22)26-23(20-8-5-4-6-9-20)18-24-25(32-26)14-17-34-19-31-33-27(24)34/h4-6,8-14,17-19H,7,15-16H2,1-3H3,(H,36,37).
What are the key properties of tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 491.60 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 25057611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).