1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol

C39H39N3O6 — CID 20631713

IUPAC1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
SMILESCOc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-42(22-26(43)24-47-36-18-8-14-32-38(36)28-10-2-4-12-30(28)40-32)23-27(44)25-48-37-19-9-15-33-39(37)29-11-3-5-13-31(29)41-33/h2-19,26-27,40-41,43-44H,20-25H2,1H3
InChIKeyJRLQBMKMDMZBGW-UHFFFAOYSA-N
MW645.76 g/mol
LogP6.52
Rot. Bonds15

About 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol

1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol (PubChem CID 20631713) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
PubChem CID20631713
Molecular FormulaC39H39N3O6
Molecular Weight645.76 g/mol
Exact Mass645.28
IUPAC Name1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
SMILESCOc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)CC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-42(22-26(43)24-47-36-18-8-14-32-38(36)28-10-2-4-12-30(28)40-32)23-27(44)25-48-37-19-9-15-33-39(37)29-11-3-5-13-31(29)41-33/h2-19,26-27,40-41,43-44H,20-25H2,1H3
InChIKeyJRLQBMKMDMZBGW-UHFFFAOYSA-N
XLogP6.52
TPSA112.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Carvedilol
CID 2585
Carazolol
CID 71739
Mepindolol
CID 71698
4-(3-(4-(Diphenylmethyl)-1-piperazinyl)-2-hydroxypropoxy)-1H-indole-2-carbonitrile
CID 5190
4-(2-((3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl)amino)ethoxy)-3-methoxyphenol
CID 4572774
(-)-Carvedilol
CID 185395
Desmethylcarvedilol
CID 155763
Carvedilol, (+)-
CID 185394
5'-Hydroxyphenyl Carvedilol
CID 4181439
SB 211475
CID 127014
Carvedilol Phosphate
CID 11954344
(S)-carazolol
CID 13023332

Frequently Asked Questions

What is the IUPAC name of 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol?
The IUPAC name of 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol (CID 20631713) is 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol?
The canonical SMILES for 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol is COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)CC(O)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol?
The InChIKey is JRLQBMKMDMZBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-42(22-26(43)24-47-36-18-8-14-32-38(36)28-10-2-4-12-30(28)40-32)23-27(44)25-48-37-19-9-15-33-39(37)29-11-3-5-13-31(29)41-33/h2-19,26-27,40-41,43-44H,20-25H2,1H3.
What are the key properties of 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol?
1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol has a molecular weight of 645.76 g/mol, XLogP of 6.52, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol is sourced from PubChem (CID 20631713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).