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

C30H42N4O3 — CID 144861368

IUPACtert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cc2)CC1
InChIInChI=1S/C28H36N4O3.C2H6/c1-28(2,3)35-27(33)32-12-9-21(10-13-32)20-4-6-22(7-5-20)26-24-18-23(30-25(24)8-11-29-26)19-31-14-16-34-17-15-31;1-2/h4-8,11,18,21,30H,9-10,12-17,19H2,1-3H3;1-2H3
InChIKeyVAVDFUHUNZGJBI-UHFFFAOYSA-N
MW506.69 g/mol
LogP6.20
Rot. Bonds4

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

tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane (PubChem CID 144861368) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane
PubChem CID144861368
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Nametert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cc2)CC1
InChIInChI=1S/C28H36N4O3.C2H6/c1-28(2,3)35-27(33)32-12-9-21(10-13-32)20-4-6-22(7-5-20)26-24-18-23(30-25(24)8-11-29-26)19-31-14-16-34-17-15-31;1-2/h4-8,11,18,21,30H,9-10,12-17,19H2,1-3H3;1-2H3
InChIKeyVAVDFUHUNZGJBI-UHFFFAOYSA-N
XLogP6.20
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-2-(1-oxo-3-(1-piperidinyl)propyl)-1-(3-pyridinyl)-
CID 365605
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001490
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001491
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10454135
methyl 2-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]morpholine-4-carboxylate
CID 44448117
tert-butyl N-[2-(1H-indol-3-yl)ethyl]-N-[[4-[3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propyl]phenyl]methyl]carbamate
CID 155541419
(E)-3-[3-(1H-indol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
CID 164628360
2-[1-[[4-Aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
CID 59176414
2-[1-[[4-Aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
CID 59176494
US10660877, Example 657
CID 134329426
3-{2-oxo-2-[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethyl}-1,3-oxazolidin-2-one
CID 16187599
9-[2-(1H-indol-3-yl)ethyl]-4-propyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20537367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane (CID 144861368) is tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane?
The InChIKey is VAVDFUHUNZGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3.C2H6/c1-28(2,3)35-27(33)32-12-9-21(10-13-32)20-4-6-22(7-5-20)26-24-18-23(30-25(24)8-11-29-26)19-31-14-16-34-17-15-31;1-2/h4-8,11,18,21,30H,9-10,12-17,19H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane has a molecular weight of 506.69 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144861368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).