[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone

C35H51N5O3 — CID 11621280

IUPAC[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(CC2C=NC(N3CCN(C(=O)C4CCC(CN(CCOC)C(C)(C)C)CC4)CC3)=C3C=CN=C32)c1
InChIInChI=1S/C35H51N5O3/c1-6-43-30-9-7-8-27(23-30)22-29-24-37-33(31-14-15-36-32(29)31)38-16-18-39(19-17-38)34(41)28-12-10-26(11-13-28)25-40(20-21-42-5)35(2,3)4/h7-9,14-15,23-24,26,28-29H,6,10-13,16-22,25H2,1-5H3
InChIKeyNJZALWCAYBPUMP-UHFFFAOYSA-N
MW589.83 g/mol
LogP5.21
Rot. Bonds11

About [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 11621280) has the molecular formula C35H51N5O3 and a molecular weight of 589.83 g/mol. Its IUPAC name is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID11621280
Molecular FormulaC35H51N5O3
Molecular Weight589.83 g/mol
Exact Mass589.40
IUPAC Name[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(CC2C=NC(N3CCN(C(=O)C4CCC(CN(CCOC)C(C)(C)C)CC4)CC3)=C3C=CN=C32)c1
InChIInChI=1S/C35H51N5O3/c1-6-43-30-9-7-8-27(23-30)22-29-24-37-33(31-14-15-36-32(29)31)38-16-18-39(19-17-38)34(41)28-12-10-26(11-13-28)25-40(20-21-42-5)35(2,3)4/h7-9,14-15,23-24,26,28-29H,6,10-13,16-22,25H2,1-5H3
InChIKeyNJZALWCAYBPUMP-UHFFFAOYSA-N
XLogP5.21
TPSA69.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
CID 11505285
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69299780
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride
CID 69300020
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
3-[[4-(4-acetylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(2-methoxyethoxy)-1-methylbenzimidazol-2-one
CID 66556471
cyclopropyl-[4-[6-(2-methoxyethoxy)pyridazin-3-yl]piperazin-1-yl]methanone
CID 30773847
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone (CID 11621280) is [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone is CCOc1cccc(CC2C=NC(N3CCN(C(=O)C4CCC(CN(CCOC)C(C)(C)C)CC4)CC3)=C3C=CN=C32)c1.
What is the InChIKey of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NJZALWCAYBPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O3/c1-6-43-30-9-7-8-27(23-30)22-29-24-37-33(31-14-15-36-32(29)31)38-16-18-39(19-17-38)34(41)28-12-10-26(11-13-28)25-40(20-21-42-5)35(2,3)4/h7-9,14-15,23-24,26,28-29H,6,10-13,16-22,25H2,1-5H3.
What are the key properties of [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone?
[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 589.83 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[7-[(3-ethoxyphenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11621280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).