N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride

C33H47Cl2N5O3 — CID 70198634

IUPACN-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
SMILESCOc1ccccc1CCC(=O)NC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C33H45N5O3.2ClH/c1-41-31-12-6-3-9-25(31)13-14-32(39)35-23-27(21-26-22-34-30-11-5-4-10-29(26)30)36-33(40)24-37-19-15-28(16-20-37)38-17-7-2-8-18-38;;/h3-6,9-12,22,27-28,34H,2,7-8,13-21,23-24H2,1H3,(H,35,39)(H,36,40);2*1H/t27-;;/m1../s1
InChIKeyAOCXWDXTVUSSHP-KFSCGDPASA-N
MW632.68 g/mol
LogP4.75
Rot. Bonds12

About N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride

N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride (PubChem CID 70198634) has the molecular formula C33H47Cl2N5O3 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
PubChem CID70198634
Molecular FormulaC33H47Cl2N5O3
Molecular Weight632.68 g/mol
Exact Mass631.31
IUPAC NameN-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride
SMILESCOc1ccccc1CCC(=O)NC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C33H45N5O3.2ClH/c1-41-31-12-6-3-9-25(31)13-14-32(39)35-23-27(21-26-22-34-30-11-5-4-10-29(26)30)36-33(40)24-37-19-15-28(16-20-37)38-17-7-2-8-18-38;;/h3-6,9-12,22,27-28,34H,2,7-8,13-21,23-24H2,1H3,(H,35,39)(H,36,40);2*1H/t27-;;/m1../s1
InChIKeyAOCXWDXTVUSSHP-KFSCGDPASA-N
XLogP4.75
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-yl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 2552209
N-[3-(1H-indol-3-yl)-2-[[2-[4-(2-methoxyethyl)phenoxy]acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide
CID 22627581
N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57116362
N-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propanamide
CID 67700597
3-(1H-indol-3-yl)-N-methyl-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]-N-[(3,4,5-trichlorophenyl)methyl]propanamide
CID 19074829
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(2-ethoxyphenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 19074790
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
N-[1-[ethyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 10840161
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
N-[1-[formyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 10578351
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2-methoxyphenyl)methyl]-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide
CID 91840853

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride?
The IUPAC name of N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride (CID 70198634) is N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride.
What is the SMILES notation for N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride?
The canonical SMILES for N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride is COc1ccccc1CCC(=O)NC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1.Cl.Cl.
What is the InChIKey of N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride?
The InChIKey is AOCXWDXTVUSSHP-KFSCGDPASA-N. The full InChI is InChI=1S/C33H45N5O3.2ClH/c1-41-31-12-6-3-9-25(31)13-14-32(39)35-23-27(21-26-22-34-30-11-5-4-10-29(26)30)36-33(40)24-37-19-15-28(16-20-37)38-17-7-2-8-18-38;;/h3-6,9-12,22,27-28,34H,2,7-8,13-21,23-24H2,1H3,(H,35,39)(H,36,40);2*1H/t27-;;/m1../s1.
What are the key properties of N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride?
N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride has a molecular weight of 632.68 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]propyl]-3-(2-methoxyphenyl)propanamide;dihydrochloride is sourced from PubChem (CID 70198634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).