1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol

C35H40N4O4 — CID 69054348

IUPAC1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol
SMILESCOc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1C=CN(C)C=CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)25-7-9-26(10-8-25)37-27-11-13-29(14-12-27)43-32-15-16-36-31-22-34(33(41-5)21-30(31)32)42-24-28(40)23-39-18-6-17-38(4)19-20-39/h6-17,19-22,28,37,40H,18,23-24H2,1-5H3
InChIKeyNUKZOFKEACQLJT-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.05
Rot. Bonds10

About 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol

1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol (PubChem CID 69054348) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol
PubChem CID69054348
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol
SMILESCOc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1C=CN(C)C=CC1
InChIInChI=1S/C35H40N4O4/c1-35(2,3)25-7-9-26(10-8-25)37-27-11-13-29(14-12-27)43-32-15-16-36-31-22-34(33(41-5)21-30(31)32)42-24-28(40)23-39-18-6-17-38(4)19-20-39/h6-17,19-22,28,37,40H,18,23-24H2,1-5H3
InChIKeyNUKZOFKEACQLJT-UHFFFAOYSA-N
XLogP7.05
TPSA79.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
CID 23022649
N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
CID 142235056
2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
CID 173134541
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
6-(6,7-dimethoxyquinolin-4-yl)oxy-1-methyl-N-[4-(trifluoromethyl)phenyl]indazol-3-amine
CID 44562372
N-[6-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxynaphthalen-2-yl]thiophene-2-carboxamide
CID 58732910
1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea
CID 59813737

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol?
The IUPAC name of 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol (CID 69054348) is 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol.
What is the SMILES notation for 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol?
The canonical SMILES for 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol is COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1C=CN(C)C=CC1.
What is the InChIKey of 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol?
The InChIKey is NUKZOFKEACQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-35(2,3)25-7-9-26(10-8-25)37-27-11-13-29(14-12-27)43-32-15-16-36-31-22-34(33(41-5)21-30(31)32)42-24-28(40)23-39-18-6-17-38(4)19-20-39/h6-17,19-22,28,37,40H,18,23-24H2,1-5H3.
What are the key properties of 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol?
1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol has a molecular weight of 580.73 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol is sourced from PubChem (CID 69054348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).