[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

C23H32ClN3O2 — CID 71498001

IUPAC[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESC[C@H]1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIInChI=1S/C23H32ClN3O2/c1-15-14-29-8-5-20(15)26-19-10-17-3-2-6-23(17,11-19)22(28)27-7-4-21-16(13-27)9-18(24)12-25-21/h9,12,15,17,19-20,26H,2-8,10-11,13-14H2,1H3/t15-,17+,19+,20?,23+/m0/s1
InChIKeyVQNNSDNKIIJXIG-HPEQCTCQSA-N
MW417.98 g/mol
LogP3.58
Rot. Bonds3

About [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone

[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (PubChem CID 71498001) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
PubChem CID71498001
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
SMILESC[C@H]1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1
InChIInChI=1S/C23H32ClN3O2/c1-15-14-29-8-5-20(15)26-19-10-17-3-2-6-23(17,11-19)22(28)27-7-4-21-16(13-27)9-18(24)12-25-21/h9,12,15,17,19-20,26H,2-8,10-11,13-14H2,1H3/t15-,17+,19+,20?,23+/m0/s1
InChIKeyVQNNSDNKIIJXIG-HPEQCTCQSA-N
XLogP3.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 71226540
[(2R,3aR,6aR)-2-[[(3S,4R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(difluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71227820
[(2R,3aR,6aR)-2-[[(3R,4R)-3-hydroxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226319
[(2R,3aR,6aR)-2-[[(3R)-3-fluorooxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71498186
[(2R,3aR,6aR)-2-[[(3S,4R)-3-(difluoromethyl)oxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226029
(3aR,5R,6aR)-3a-(3-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-5-[(3-methoxyoxan-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonitrile
CID 90077948
[2-[(2,6-diethylcyclohexyl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510523
(3S)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510536
(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510598
[(2R,3aR,6aR)-2-[(1,1-dioxothian-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518571
[(2R,3aS,5R,6aS)-2-hydroxy-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71517574
[2-[(3,4-dichlorophenyl)methylamino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-[difluoro(phosphanyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 143782592

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone (CID 71498001) is [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is C[C@H]1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1.
What is the InChIKey of [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
The InChIKey is VQNNSDNKIIJXIG-HPEQCTCQSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-15-14-29-8-5-20(15)26-19-10-17-3-2-6-23(17,11-19)22(28)27-7-4-21-16(13-27)9-18(24)12-25-21/h9,12,15,17,19-20,26H,2-8,10-11,13-14H2,1H3/t15-,17+,19+,20?,23+/m0/s1.
What are the key properties of [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone?
[(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone has a molecular weight of 417.98 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,6aR)-2-[[(3R)-3-methyloxan-4-yl]amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 71498001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).