5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine

C20H25N5O2 — CID 99885793

IUPAC5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine
SMILESCc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C20H25N5O2/c1-13-8-18-17(14(2)10-20(3,4)24(18)5)9-15(13)11-22-23-19-7-6-16(12-21-19)25(26)27/h6-9,11-12,14H,10H2,1-5H3,(H,21,23)/b22-11-/t14-/m0/s1
InChIKeyHKLFZLJSSRJNCN-YTWQSXOVSA-N
MW367.45 g/mol
LogP4.47
Rot. Bonds4

About 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine

5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine (PubChem CID 99885793) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine
PubChem CID99885793
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine
SMILESCc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C20H25N5O2/c1-13-8-18-17(14(2)10-20(3,4)24(18)5)9-15(13)11-22-23-19-7-6-16(12-21-19)25(26)27/h6-9,11-12,14H,10H2,1-5H3,(H,21,23)/b22-11-/t14-/m0/s1
InChIKeyHKLFZLJSSRJNCN-YTWQSXOVSA-N
XLogP4.47
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-5-nitropyridin-2-amine
CID 50859785
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133203433
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline
CID 124649276
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 133170565
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3717617
N-(4-nitrophenyl)-1-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50862541
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-phenylacetamide
CID 99885786
1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
CID 99885758
N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 99885692

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine (CID 99885793) is 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine is Cc1cc2c(cc1/C=N\Nc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(C)(C)N2C.
What is the InChIKey of 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine?
The InChIKey is HKLFZLJSSRJNCN-YTWQSXOVSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13-8-18-17(14(2)10-20(3,4)24(18)5)9-15(13)11-22-23-19-7-6-16(12-21-19)25(26)27/h6-9,11-12,14H,10H2,1-5H3,(H,21,23)/b22-11-/t14-/m0/s1.
What are the key properties of 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine?
5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine has a molecular weight of 367.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 99885793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).