N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine

C30H34N6O3 — CID 171067468

IUPACN-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
SMILESc1cc2[nH]c(CNCCCCOC3CN(c4cc(-c5cnoc5)cc5[nH]ncc45)C3)cc2cc1OC1CCC1
InChIInChI=1S/C30H34N6O3/c1(8-31-15-23-10-21-11-25(6-7-28(21)34-23)39-24-4-3-5-24)2-9-37-26-17-36(18-26)30-13-20(22-14-33-38-19-22)12-29-27(30)16-32-35-29/h6-7,10-14,16,19,24,26,31,34H,1-5,8-9,15,17-18H2,(H,32,35)
InChIKeyRXMJLUZVLCFCEY-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.41
Rot. Bonds12

About N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine

N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine (PubChem CID 171067468) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine.

Molecular Properties

Compound NameN-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
PubChem CID171067468
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
SMILESc1cc2[nH]c(CNCCCCOC3CN(c4cc(-c5cnoc5)cc5[nH]ncc45)C3)cc2cc1OC1CCC1
InChIInChI=1S/C30H34N6O3/c1(8-31-15-23-10-21-11-25(6-7-28(21)34-23)39-24-4-3-5-24)2-9-37-26-17-36(18-26)30-13-20(22-14-33-38-19-22)12-29-27(30)16-32-35-29/h6-7,10-14,16,19,24,26,31,34H,1-5,8-9,15,17-18H2,(H,32,35)
InChIKeyRXMJLUZVLCFCEY-UHFFFAOYSA-N
XLogP5.41
TPSA104.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine with MolForge

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Related Compounds

[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171067642
[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
CID 171067793
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171066726
2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171068069
N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
6-(2-methoxy-4-pyridinyl)-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-1H-indazol-4-amine
CID 171067651
4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067404
N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
CID 171067957
6-pyridazin-4-yl-N-[2-[4-[[5-(trifluoromethyl)-1H-indol-2-yl]methylamino]butoxy]ethyl]-2H-benzotriazol-4-amine
CID 171067453
cis-(1R,3S)-3-(1H-indazol-5-yloxy)cyclohexan-1-ol
CID 97056382
5-(1-propylpiperidin-3-yl)oxy-1H-indazole
CID 18447202
5-(1-cyclopentylazepan-4-yl)oxy-1H-indazole
CID 18447181

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?
The IUPAC name of N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine (CID 171067468) is N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine.
What is the SMILES notation for N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?
The canonical SMILES for N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine is c1cc2[nH]c(CNCCCCOC3CN(c4cc(-c5cnoc5)cc5[nH]ncc45)C3)cc2cc1OC1CCC1.
What is the InChIKey of N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?
The InChIKey is RXMJLUZVLCFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1(8-31-15-23-10-21-11-25(6-7-28(21)34-23)39-24-4-3-5-24)2-9-37-26-17-36(18-26)30-13-20(22-14-33-38-19-22)12-29-27(30)16-32-35-29/h6-7,10-14,16,19,24,26,31,34H,1-5,8-9,15,17-18H2,(H,32,35).
What are the key properties of N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine?
N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine has a molecular weight of 526.64 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine is sourced from PubChem (CID 171067468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).