[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate

C32H46N6O5 — CID 25001574

IUPAC[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](CN1CC[C@@H](N(C)C(C)=O)C1)CN1C2CC[C@@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C32H46N6O5/c1-20(2)38-29-9-7-6-8-22(29)14-28(31(38)41)30(40)34-23-15-24-10-11-25(16-23)37(24)19-27(43-32(42)33-4)18-36-13-12-26(17-36)35(5)21(3)39/h6-9,14,20,23-27H,10-13,15-19H2,1-5H3,(H,33,42)(H,34,40)/t23?,24-,25?,26-,27+/m1/s1
InChIKeyCKDURGPRNMTMLB-PQFPYZQMSA-N
MW594.76 g/mol
LogP2.58
Rot. Bonds9

About [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate

[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate (PubChem CID 25001574) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate
PubChem CID25001574
Molecular FormulaC32H46N6O5
Molecular Weight594.76 g/mol
Exact Mass594.35
IUPAC Name[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H](CN1CC[C@@H](N(C)C(C)=O)C1)CN1C2CC[C@@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C32H46N6O5/c1-20(2)38-29-9-7-6-8-22(29)14-28(31(38)41)30(40)34-23-15-24-10-11-25(16-23)37(24)19-27(43-32(42)33-4)18-36-13-12-26(17-36)35(5)21(3)39/h6-9,14,20,23-27H,10-13,15-19H2,1-5H3,(H,33,42)(H,34,40)/t23?,24-,25?,26-,27+/m1/s1
InChIKeyCKDURGPRNMTMLB-PQFPYZQMSA-N
XLogP2.58
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate with MolForge

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Related Compounds

[1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate
CID 68864850
N-[(1S,5R)-8-[2-hydroxy-3-(methylcarbamoylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 70695322
methyl N-[2-hydroxy-3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-methylcarbamate
CID 70684790
N-[(1S,5R)-8-[2-methoxy-3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 91562349
2-oxo-N-[8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylquinoline-3-carboxamide;hydrochloride
CID 18919656
N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 11577358
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-(methylsulfonylmethylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 56603795
N-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 18919655
N-[8-[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
CID 140539313
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
CID 18919594
2-[(1R,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanesulfonic acid
CID 91900488
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
CID 18919593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate?
The IUPAC name of [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate (CID 25001574) is [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate.
What is the SMILES notation for [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate?
The canonical SMILES for [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate is CNC(=O)O[C@@H](CN1CC[C@@H](N(C)C(C)=O)C1)CN1C2CC[C@@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.
What is the InChIKey of [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate?
The InChIKey is CKDURGPRNMTMLB-PQFPYZQMSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-20(2)38-29-9-7-6-8-22(29)14-28(31(38)41)30(40)34-23-15-24-10-11-25(16-23)37(24)19-27(43-32(42)33-4)18-36-13-12-26(17-36)35(5)21(3)39/h6-9,14,20,23-27H,10-13,15-19H2,1-5H3,(H,33,42)(H,34,40)/t23?,24-,25?,26-,27+/m1/s1.
What are the key properties of [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate?
[(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate has a molecular weight of 594.76 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R)-3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-[(5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl] N-methylcarbamate is sourced from PubChem (CID 25001574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).