cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine

C51H81N9 — CID 132526110

IUPACcis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine
SMILESCCc1c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c1CNC[C@H]1CCCC[C@@H]1NCc1ccc[nH]1
InChIInChI=1S/C51H81N9/c1-4-43-46(34-52-28-37-16-7-10-22-49(37)58-31-40-19-13-25-55-40)44(5-2)48(36-54-30-39-18-9-12-24-51(39)60-33-42-21-15-27-57-42)45(6-3)47(43)35-53-29-38-17-8-11-23-50(38)59-32-41-20-14-26-56-41/h13-15,19-21,25-27,37-39,49-60H,4-12,16-18,22-24,28-36H2,1-3H3/t37-,38-,39-,49+,50+,51+/m1/s1
InChIKeyPXFNRWCROCLHJZ-QKFBYLPESA-N
MW820.27 g/mol
LogP8.67
Rot. Bonds24

About cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine

cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine (PubChem CID 132526110) has the molecular formula C51H81N9 and a molecular weight of 820.27 g/mol. Its IUPAC name is cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine
PubChem CID132526110
Molecular FormulaC51H81N9
Molecular Weight820.27 g/mol
Exact Mass819.66
IUPAC Namecis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine
SMILESCCc1c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c1CNC[C@H]1CCCC[C@@H]1NCc1ccc[nH]1
InChIInChI=1S/C51H81N9/c1-4-43-46(34-52-28-37-16-7-10-22-49(37)58-31-40-19-13-25-55-40)44(5-2)48(36-54-30-39-18-9-12-24-51(39)60-33-42-21-15-27-57-42)45(6-3)47(43)35-53-29-38-17-8-11-23-50(38)59-32-41-20-14-26-56-41/h13-15,19-21,25-27,37-39,49-60H,4-12,16-18,22-24,28-36H2,1-3H3/t37-,38-,39-,49+,50+,51+/m1/s1
InChIKeyPXFNRWCROCLHJZ-QKFBYLPESA-N
XLogP8.67
TPSA119.55 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.27
LogP ≤ 58.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine with MolForge

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Related Compounds

1-N,2-N-bis(1H-pyrrol-2-ylmethyl)cyclohexane-1,2-diamine
CID 70874382
3-ethyl-2-methyl-N-(1H-pyrrol-2-ylmethyl)cyclopentan-1-amine
CID 64923322
1-(1-ethylpyrrolidin-2-yl)-N-(1H-pyrrol-2-ylmethyl)methanamine
CID 60663876
(1R)-1-cyclopentyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 81396209
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-(1H-pyrrol-2-ylmethyl)methanamine
CID 62339065
4-(2-methylbutan-2-yl)-N-(1H-pyrrol-2-ylmethyl)cyclohexan-1-amine
CID 60664775
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63454846
1-tert-butyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
CID 62340584
N-(1H-pyrrol-2-ylmethyl)oxolan-3-amine
CID 80716810
N-(1H-pyrrol-2-ylmethyl)butan-1-amine
CID 60662724
N-benzyl-1-(2-ethylcyclohexyl)methanamine
CID 130974356

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine (CID 132526110) is cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine is CCc1c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c(CNC[C@H]2CCCC[C@@H]2NCc2ccc[nH]2)c(CC)c1CNC[C@H]1CCCC[C@@H]1NCc1ccc[nH]1.
What is the InChIKey of cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine?
The InChIKey is PXFNRWCROCLHJZ-QKFBYLPESA-N. The full InChI is InChI=1S/C51H81N9/c1-4-43-46(34-52-28-37-16-7-10-22-49(37)58-31-40-19-13-25-55-40)44(5-2)48(36-54-30-39-18-9-12-24-51(39)60-33-42-21-15-27-57-42)45(6-3)47(43)35-53-29-38-17-8-11-23-50(38)59-32-41-20-14-26-56-41/h13-15,19-21,25-27,37-39,49-60H,4-12,16-18,22-24,28-36H2,1-3H3/t37-,38-,39-,49+,50+,51+/m1/s1.
What are the key properties of cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine?
cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine has a molecular weight of 820.27 g/mol, XLogP of 8.67, 24 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-(1H-pyrrol-2-ylmethyl)-2-[[[2,4,6-triethyl-3,5-bis[[[(1R,2S)-2-(1H-pyrrol-2-ylmethylamino)cyclohexyl]methylamino]methyl]phenyl]methylamino]methyl]cyclohexan-1-amine is sourced from PubChem (CID 132526110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).