N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

C56H71ClN8O4S2 — CID 159520685

IUPACN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)CO)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.Cl
InChIInChI=1S/C29H36N4O3S.C27H34N4OS.ClH/c1-20(21-8-3-2-4-9-21)30-29(36)27-22-10-5-6-11-24(22)31-28(25-12-7-17-37-25)23(27)18-32-13-15-33(16-14-32)26(35)19-34;1-19(20-8-3-2-4-9-20)29-27(32)25-21-10-5-6-11-23(21)30-26(24-12-7-17-33-24)22(25)18-31-15-13-28-14-16-31;/h5-7,10-12,17,20-21,34H,2-4,8-9,13-16,18-19H2,1H3,(H,30,36);5-7,10-12,17,19-20,28H,2-4,8-9,13-16,18H2,1H3,(H,29,32);1H/t20-;19-;/m00./s1
InChIKeyLZFHACTYELUDOH-DPLATRMDSA-N
MW1019.82 g/mol
LogP9.79
Rot. Bonds13

About N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride

N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (PubChem CID 159520685) has the molecular formula C56H71ClN8O4S2 and a molecular weight of 1019.82 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
PubChem CID159520685
Molecular FormulaC56H71ClN8O4S2
Molecular Weight1019.82 g/mol
Exact Mass1018.47
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)CO)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.Cl
InChIInChI=1S/C29H36N4O3S.C27H34N4OS.ClH/c1-20(21-8-3-2-4-9-21)30-29(36)27-22-10-5-6-11-24(22)31-28(25-12-7-17-37-25)23(27)18-32-13-15-33(16-14-32)26(35)19-34;1-19(20-8-3-2-4-9-20)29-27(32)25-21-10-5-6-11-23(21)30-26(24-12-7-17-33-24)22(25)18-31-15-13-28-14-16-31;/h5-7,10-12,17,20-21,34H,2-4,8-9,13-16,18-19H2,1H3,(H,30,36);5-7,10-12,17,19-20,28H,2-4,8-9,13-16,18H2,1H3,(H,29,32);1H/t20-;19-;/m00./s1
InChIKeyLZFHACTYELUDOH-DPLATRMDSA-N
XLogP9.79
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.82
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride (CID 159520685) is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is C[C@H](NC(=O)c1c(CN2CCN(C(=O)CO)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.C[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.Cl.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
The InChIKey is LZFHACTYELUDOH-DPLATRMDSA-N. The full InChI is InChI=1S/C29H36N4O3S.C27H34N4OS.ClH/c1-20(21-8-3-2-4-9-21)30-29(36)27-22-10-5-6-11-24(22)31-28(25-12-7-17-37-25)23(27)18-32-13-15-33(16-14-32)26(35)19-34;1-19(20-8-3-2-4-9-20)29-27(32)25-21-10-5-6-11-23(21)30-26(24-12-7-17-33-24)22(25)18-31-15-13-28-14-16-31;/h5-7,10-12,17,20-21,34H,2-4,8-9,13-16,18-19H2,1H3,(H,30,36);5-7,10-12,17,19-20,28H,2-4,8-9,13-16,18H2,1H3,(H,29,32);1H/t20-;19-;/m00./s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride?
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride has a molecular weight of 1019.82 g/mol, XLogP of 9.79, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxamide;N-[(1S)-1-cyclohexylethyl]-3-(piperazin-1-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 159520685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).