(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine

C26H32N6O2 — CID 146202010

IUPAC(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(N/C(=C/C(C)N)NC3CCCC3)c12
InChIInChI=1S/C26H32N6O2/c1-14(27)11-23(29-17-7-5-6-8-17)31-26-25-18-13-22(33-4)19(24-15(2)32-34-16(24)3)12-21(18)30-20(25)9-10-28-26/h9-14,17,29-30H,5-8,27H2,1-4H3,(H,28,31)/b23-11+
InChIKeyGSKAPAPZWMPIOF-FOKLQQMPSA-N
MW460.58 g/mol
LogP5.13
Rot. Bonds7

About (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine

(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine (PubChem CID 146202010) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine.

Molecular Properties

Compound Name(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine
PubChem CID146202010
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(N/C(=C/C(C)N)NC3CCCC3)c12
InChIInChI=1S/C26H32N6O2/c1-14(27)11-23(29-17-7-5-6-8-17)31-26-25-18-13-22(33-4)19(24-15(2)32-34-16(24)3)12-21(18)30-20(25)9-10-28-26/h9-14,17,29-30H,5-8,27H2,1-4H3,(H,28,31)/b23-11+
InChIKeyGSKAPAPZWMPIOF-FOKLQQMPSA-N
XLogP5.13
TPSA114.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine with MolForge

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Launch Full Analysis

Related Compounds

I-Bet151
CID 52912189
4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido(4,5-b)indol-4-amine
CID 118340554
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 146018691
Bet-IN-1
CID 71258968
1-(3-Cyclopropyl-5-Methyl-1h-Pyrazol-4-Yl)-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-5h-Pyrido[4,3-B]indole
CID 77846025
US9675697, Cpd. No. 68
CID 90395617
4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine?
The IUPAC name of (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine (CID 146202010) is (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine.
What is the SMILES notation for (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine?
The canonical SMILES for (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(N/C(=C/C(C)N)NC3CCCC3)c12.
What is the InChIKey of (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine?
The InChIKey is GSKAPAPZWMPIOF-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-14(27)11-23(29-17-7-5-6-8-17)31-26-25-18-13-22(33-4)19(24-15(2)32-34-16(24)3)12-21(18)30-20(25)9-10-28-26/h9-14,17,29-30H,5-8,27H2,1-4H3,(H,28,31)/b23-11+.
What are the key properties of (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine?
(E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine has a molecular weight of 460.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-cyclopentyl-1-N'-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-1-yl]but-1-ene-1,1,3-triamine is sourced from PubChem (CID 146202010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).