N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide

C21H27N3O4S — CID 169414814

IUPACN-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)N2CC[C@@H]3C[C@H](N(C)S(C)(=O)=O)C[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C21H27N3O4S/c1-23(29(3,26)27)16-10-14-8-9-24(13-15(14)11-16)21(25)19-12-20(28-2)17-6-4-5-7-18(17)22-19/h4-7,12,14-16H,8-11,13H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyRXOFAVADTSPWGH-OAGGEKHMSA-N
MW417.53 g/mol
LogP2.38
Rot. Bonds4

About N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide

N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide (PubChem CID 169414814) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide
PubChem CID169414814
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)N2CC[C@@H]3C[C@H](N(C)S(C)(=O)=O)C[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C21H27N3O4S/c1-23(29(3,26)27)16-10-14-8-9-24(13-15(14)11-16)21(25)19-12-20(28-2)17-6-4-5-7-18(17)22-19/h4-7,12,14-16H,8-11,13H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyRXOFAVADTSPWGH-OAGGEKHMSA-N
XLogP2.38
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
N-methyl-N-[1-(quinoline-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 48734257
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372
[4-(3-fluorophenoxy)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 67168779
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
(4-chloroquinolin-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102957022
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
4-methoxy-N-methylsulfonyl-N-(1,3,5-trimethylpyrazol-4-yl)quinoline-2-carboxamide
CID 3361449
(4-chloroquinolin-2-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 63376375
[4-[4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 4987132
[2-(4-methoxyquinoline-2-carbonyl)pyrazolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3693938
(4-chloroquinolin-2-yl)-(3-methylazetidin-1-yl)methanone
CID 167993187

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide (CID 169414814) is N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide is COc1cc(C(=O)N2CC[C@@H]3C[C@H](N(C)S(C)(=O)=O)C[C@@H]3C2)nc2ccccc12.
What is the InChIKey of N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide?
The InChIKey is RXOFAVADTSPWGH-OAGGEKHMSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23(29(3,26)27)16-10-14-8-9-24(13-15(14)11-16)21(25)19-12-20(28-2)17-6-4-5-7-18(17)22-19/h4-7,12,14-16H,8-11,13H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide?
N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169414814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).