ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate

C25H25N5O5 — CID 70976544

IUPACethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)nc1
InChIInChI=1S/C25H25N5O5/c1-4-35-25(32)18-5-8-21(26-13-18)17-6-9-23-20(12-17)22(11-15(2)29(23)16(3)31)28-24-10-7-19(14-27-24)30(33)34/h5-10,12-15,22H,4,11H2,1-3H3,(H,27,28)/t15-,22+/m0/s1
InChIKeyNOOIPYHESAGQND-OYHNWAKOSA-N
MW475.51 g/mol
LogP4.53
Rot. Bonds6

About ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate

ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate (PubChem CID 70976544) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
PubChem CID70976544
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Nameethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)nc1
InChIInChI=1S/C25H25N5O5/c1-4-35-25(32)18-5-8-21(26-13-18)17-6-9-23-20(12-17)22(11-15(2)29(23)16(3)31)28-24-10-7-19(14-27-24)30(33)34/h5-10,12-15,22H,4,11H2,1-3H3,(H,27,28)/t15-,22+/m0/s1
InChIKeyNOOIPYHESAGQND-OYHNWAKOSA-N
XLogP4.53
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate (CID 70976544) is ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc([N+](=O)[O-])cn2)C[C@H](C)N3C(C)=O)nc1.
What is the InChIKey of ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate?
The InChIKey is NOOIPYHESAGQND-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-4-35-25(32)18-5-8-21(26-13-18)17-6-9-23-20(12-17)22(11-15(2)29(23)16(3)31)28-24-10-7-19(14-27-24)30(33)34/h5-10,12-15,22H,4,11H2,1-3H3,(H,27,28)/t15-,22+/m0/s1.
What are the key properties of ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate?
ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2S,4R)-1-acetyl-2-methyl-4-[(5-nitro-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate is sourced from PubChem (CID 70976544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).