[(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

C23H32BrN3O2 — CID 71226540

IUPAC[(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
SMILESC[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1
InChIInChI=1S/C23H32BrN3O2/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-/m1/s1
InChIKeyJZWFEPBCOXAXEE-XDVJFCRTSA-N
MW462.43 g/mol
LogP3.69
Rot. Bonds3

About [(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

[(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 (PubChem CID 71226540) has the molecular formula C23H32BrN3O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71226540
Molecular FormulaC23H32BrN3O2
Molecular Weight462.43 g/mol
Exact Mass461.17
IUPAC Name[(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
SMILESC[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1
InChIInChI=1S/C23H32BrN3O2/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-/m1/s1
InChIKeyJZWFEPBCOXAXEE-XDVJFCRTSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Br)cc3C2)C1.
What is the InChIKey of [(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?
The InChIKey is JZWFEPBCOXAXEE-XDVJFCRTSA-N. The full InChI is InChI=1S/C23H32BrN3O2/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-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 462.43 g/mol, XLogP of 3.69, 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-[[(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 is sourced from PubChem (CID 71226540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).