N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

C27H34N4O2 — CID 68574438

IUPACN-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESCNCC1Nc2ccccc2C2C1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-28-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)27(33)21-12-6-8-14-23(21)30-26(32)18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,28-29H,6,8,12,14-17H2,1H3,(H,30,32)/t20?,21-,23+,24?,25?/m0/s1
InChIKeyKSLVPOPTSIKRNA-DEDHTJSNSA-N
MW446.60 g/mol
LogP3.58
Rot. Bonds5

About N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68574438) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
PubChem CID68574438
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESCNCC1Nc2ccccc2C2C1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-28-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)27(33)21-12-6-8-14-23(21)30-26(32)18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,28-29H,6,8,12,14-17H2,1H3,(H,30,32)/t20?,21-,23+,24?,25?/m0/s1
InChIKeyKSLVPOPTSIKRNA-DEDHTJSNSA-N
XLogP3.58
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 161294672
N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide
CID 68574229
benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate
CID 67150700
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68986214
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 67150689
[4-[[(1R,2S)-2-[(3aR,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]phenyl]methyl-tert-butylcarbamic acid
CID 69070447
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(1H-pyrrol-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-pyrrol-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 157077566
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 67150752
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-1H-indole-5-carboxamide
CID 67150414
N-[(1R,2S)-2-[(3aR,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-4-(1H-imidazol-2-yl)benzamide
CID 68574267
N-[(1R,2S)-2-[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68574279

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 68574438) is N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is CNCC1Nc2ccccc2C2C1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is KSLVPOPTSIKRNA-DEDHTJSNSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-28-17-24-20-15-16-31(25(20)19-11-5-7-13-22(19)29-24)27(33)21-12-6-8-14-23(21)30-26(32)18-9-3-2-4-10-18/h2-5,7,9-11,13,20-21,23-25,28-29H,6,8,12,14-17H2,1H3,(H,30,32)/t20?,21-,23+,24?,25?/m0/s1.
What are the key properties of N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 446.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68574438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).