tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate

C27H35N5O3 — CID 118152907

IUPACtert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)c2)CC1
InChIInChI=1S/C27H35N5O3/c1-27(2,3)35-26(33)32-11-9-31(10-12-32)22-6-4-5-20(17-22)25-23-18-21(29-24(23)7-8-28-25)19-30-13-15-34-16-14-30/h4-8,17-18,29H,9-16,19H2,1-3H3
InChIKeyGEZCNASRZWNJBG-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 118152907) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID118152907
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Nametert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)c2)CC1
InChIInChI=1S/C27H35N5O3/c1-27(2,3)35-26(33)32-11-9-31(10-12-32)22-6-4-5-20(17-22)25-23-18-21(29-24(23)7-8-28-25)19-30-13-15-34-16-14-30/h4-8,17-18,29H,9-16,19H2,1-3H3
InChIKeyGEZCNASRZWNJBG-UHFFFAOYSA-N
XLogP4.12
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate (CID 118152907) is tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is GEZCNASRZWNJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-27(2,3)35-26(33)32-11-9-31(10-12-32)22-6-4-5-20(17-22)25-23-18-21(29-24(23)7-8-28-25)19-30-13-15-34-16-14-30/h4-8,17-18,29H,9-16,19H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118152907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).