[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

C33H44N4O5 — CID 69070447

IUPAC[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
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C33H44N4O5/c1-33(2,3)37(32(40)41)19-21-13-15-22(16-14-21)30(38)35-27-12-8-6-10-25(27)31(39)36-18-17-24-28(20-42-4)34-26-11-7-5-9-23(26)29(24)36/h5,7,9,11,13-16,24-25,27-29,34H,6,8,10,12,17-20H2,1-4H3,(H,35,38)(H,40,41)/t24-,25+,27-,28+,29+/m1/s1
InChIKeyRGFVFIVUBSFTSD-IGLFNLRGSA-N
MW576.74 g/mol
LogP5.28
Rot. Bonds7

About [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

[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 (PubChem CID 69070447) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69070447
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Name[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
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C33H44N4O5/c1-33(2,3)37(32(40)41)19-21-13-15-22(16-14-21)30(38)35-27-12-8-6-10-25(27)31(39)36-18-17-24-28(20-42-4)34-26-11-7-5-9-23(26)29(24)36/h5,7,9,11,13-16,24-25,27-29,34H,6,8,10,12,17-20H2,1-4H3,(H,35,38)(H,40,41)/t24-,25+,27-,28+,29+/m1/s1
InChIKeyRGFVFIVUBSFTSD-IGLFNLRGSA-N
XLogP5.28
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68574438
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
1-(4-cyanophenyl)-3-[2-[4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]urea
CID 69083842
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 67150506
1-[(1R,2S)-2-[(3aR,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-[4-(4,5-dihydroimidazol-1-yl)phenyl]urea
CID 70962882
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc(CN(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [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?
The InChIKey is RGFVFIVUBSFTSD-IGLFNLRGSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-33(2,3)37(32(40)41)19-21-13-15-22(16-14-21)30(38)35-27-12-8-6-10-25(27)31(39)36-18-17-24-28(20-42-4)34-26-11-7-5-9-23(26)29(24)36/h5,7,9,11,13-16,24-25,27-29,34H,6,8,10,12,17-20H2,1-4H3,(H,35,38)(H,40,41)/t24-,25+,27-,28+,29+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 576.74 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69070447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).