propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C29H42N4O4 — CID 143489484

IUPACpropan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(O)N2CCCC(CN3CCOCC3)C2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C29H42N4O4/c1-20(2)37-27(34)23-18-33(19-29(3,4)25-22-9-5-6-10-24(22)30-26(23)25)28(35)32-11-7-8-21(17-32)16-31-12-14-36-15-13-31/h5-6,9-10,18,20-21,28,30,35H,7-8,11-17,19H2,1-4H3
InChIKeyWAKPIZHQXVCSGN-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.37
Rot. Bonds6

About propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 143489484) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID143489484
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Namepropan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(O)N2CCCC(CN3CCOCC3)C2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C29H42N4O4/c1-20(2)37-27(34)23-18-33(19-29(3,4)25-22-9-5-6-10-24(22)30-26(23)25)28(35)32-11-7-8-21(17-32)16-31-12-14-36-15-13-31/h5-6,9-10,18,20-21,28,30,35H,7-8,11-17,19H2,1-4H3
InChIKeyWAKPIZHQXVCSGN-UHFFFAOYSA-N
XLogP3.37
TPSA81.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24746595
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24744327
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 162700792
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69177613
[3-[1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]ethyl]phenyl]-phenylmethanone
CID 12802927
propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109433
propan-2-yl 12-(4-benzyl-1,4-diazepane-1-carbonyl)-15-methyl-8,12-diazatetracyclo[7.6.0.02,7.013,15]pentadeca-1(9),2,4,6,10-pentaene-10-carboxylate
CID 71188685
propan-2-yl (1E)-3-(cycloheptanecarbonyl)-5,5-dimethyl-6,11-dihydro-4H-azocino[4,5-b]indole-1-carboxylate
CID 143489529

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 143489484) is propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(O)N2CCCC(CN3CCOCC3)C2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is WAKPIZHQXVCSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-20(2)37-27(34)23-18-33(19-29(3,4)25-22-9-5-6-10-24(22)30-26(23)25)28(35)32-11-7-8-21(17-32)16-31-12-14-36-15-13-31/h5-6,9-10,18,20-21,28,30,35H,7-8,11-17,19H2,1-4H3.
What are the key properties of propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 510.68 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[hydroxy-[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 143489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).