tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine

C45H56N8O7 — CID 123284386

IUPACtert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine
SMILESCc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1.c1cc2cc(OCCN3CCOCC3)cnc2[nH]1
InChIInChI=1S/C32H39N5O5.C13H17N3O2/c1-22-5-7-23(8-6-22)21-37(31(39)42-32(2,3)4)28-10-9-24(18-33-28)29(38)27-20-35-30-26(27)17-25(19-34-30)41-16-13-36-11-14-40-15-12-36;1-2-14-13-11(1)9-12(10-15-13)18-8-5-16-3-6-17-7-4-16/h5-10,17-20,29,38H,11-16,21H2,1-4H3,(H,34,35);1-2,9-10H,3-8H2,(H,14,15)
InChIKeyFADVWPYVFXWXGD-UHFFFAOYSA-N
MW820.99 g/mol
LogP6.27
Rot. Bonds13

About tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine

tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine (PubChem CID 123284386) has the molecular formula C45H56N8O7 and a molecular weight of 820.99 g/mol. Its IUPAC name is tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine.

Molecular Properties

Compound Nametert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine
PubChem CID123284386
Molecular FormulaC45H56N8O7
Molecular Weight820.99 g/mol
Exact Mass820.43
IUPAC Nametert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine
SMILESCc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1.c1cc2cc(OCCN3CCOCC3)cnc2[nH]1
InChIInChI=1S/C32H39N5O5.C13H17N3O2/c1-22-5-7-23(8-6-22)21-37(31(39)42-32(2,3)4)28-10-9-24(18-33-28)29(38)27-20-35-30-26(27)17-25(19-34-30)41-16-13-36-11-14-40-15-12-36;1-2-14-13-11(1)9-12(10-15-13)18-8-5-16-3-6-17-7-4-16/h5-10,17-20,29,38H,11-16,21H2,1-4H3,(H,34,35);1-2,9-10H,3-8H2,(H,14,15)
InChIKeyFADVWPYVFXWXGD-UHFFFAOYSA-N
XLogP6.27
TPSA163.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine with MolForge

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Related Compounds

{5-[Hydroxy-(5-triisopropylsilanyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-methyl]-pyridin-2-yl}-(4-trifluoromethyl-benzyl)-carbamic acid tert-butyl ester
CID 59593260
(5-(Hydroxy-[5-(2-morpholin-4-yl-ethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-methyl}-pyridin-2-yl)-(4-trifluoromethyl-benzyl)-carbamic acid tert-butyl ester
CID 59593292
{5-[5-(2-Morpholin-4-yl-ethoxy)-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl]-pyridin-2-yl}-(4-trifluoromethyl-benzyl)-amine
CID 59593302
[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]methanol
CID 68250957
[5-[3-(diethylamino)propoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]methanol
CID 68250958
[5-[2-(diethylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]methanol
CID 68251037
[5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]methanol
CID 68251077
5-[methoxy-[5-(2-pyrrolidin-1-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 68251078
5-[methoxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 68251089
5-[[5-[3-(diethylamino)propoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-methoxymethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 68251323
[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-pyrrolo[2,3-b]pyridin-2-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68422357
[5-(3-piperidin-1-ylpropoxy)-1H-pyrrolo[2,3-b]pyridin-2-yl] N-[(4-fluorophenyl)methyl]carbamate
CID 68423310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine?
The IUPAC name of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine (CID 123284386) is tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine.
What is the SMILES notation for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine?
The canonical SMILES for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine is Cc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3c[nH]c4ncc(OCCN5CCOCC5)cc34)cn2)cc1.c1cc2cc(OCCN3CCOCC3)cnc2[nH]1.
What is the InChIKey of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine?
The InChIKey is FADVWPYVFXWXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5.C13H17N3O2/c1-22-5-7-23(8-6-22)21-37(31(39)42-32(2,3)4)28-10-9-24(18-33-28)29(38)27-20-35-30-26(27)17-25(19-34-30)41-16-13-36-11-14-40-15-12-36;1-2-14-13-11(1)9-12(10-15-13)18-8-5-16-3-6-17-7-4-16/h5-10,17-20,29,38H,11-16,21H2,1-4H3,(H,34,35);1-2,9-10H,3-8H2,(H,14,15).
What are the key properties of tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine?
tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine has a molecular weight of 820.99 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[hydroxy-[5-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]carbamate;4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)ethyl]morpholine is sourced from PubChem (CID 123284386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).