1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

C27H30ClN3O3 — CID 45176676

IUPAC1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC[C@@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]21
InChIInChI=1S/C27H30ClN3O3/c1-17-14-21(28)9-10-25(17)34-18(2)26(32)31-12-5-7-20-16-30(13-11-24(20)31)27(33)23-15-19-6-3-4-8-22(19)29-23/h3-4,6,8-10,14-15,18,20,24,29H,5,7,11-13,16H2,1-2H3/t18?,20-,24+/m1/s1
InChIKeyURBFMYLNDJWNSG-BTNBVRMJSA-N
MW480.01 g/mol
LogP5.05
Rot. Bonds4

About 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (PubChem CID 45176676) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
PubChem CID45176676
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC[C@@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]21
InChIInChI=1S/C27H30ClN3O3/c1-17-14-21(28)9-10-25(17)34-18(2)26(32)31-12-5-7-20-16-30(13-11-24(20)31)27(33)23-15-19-6-3-4-8-22(19)29-23/h3-4,6,8-10,14-15,18,20,24,29H,5,7,11-13,16H2,1-2H3/t18?,20-,24+/m1/s1
InChIKeyURBFMYLNDJWNSG-BTNBVRMJSA-N
XLogP5.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
[2-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 167764537
[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-2-ylmethanone
CID 29088321
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 97417199
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
1H-indol-2-yl-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70713768
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one (CID 45176676) is 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCC[C@@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
The InChIKey is URBFMYLNDJWNSG-BTNBVRMJSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-17-14-21(28)9-10-25(17)34-18(2)26(32)31-12-5-7-20-16-30(13-11-24(20)31)27(33)23-15-19-6-3-4-8-22(19)29-23/h3-4,6,8-10,14-15,18,20,24,29H,5,7,11-13,16H2,1-2H3/t18?,20-,24+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one?
1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one has a molecular weight of 480.01 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-6-(1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one is sourced from PubChem (CID 45176676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).