N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

C28H29N7O2 — CID 135125526

IUPACN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(-c4nnnn4C)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C28H29N7O2/c1-17-14-26(30-23-11-8-20(9-12-23)28-31-32-33-34(28)4)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)29-18(2)36/h5-13,15-17,26,30H,14H2,1-4H3,(H,29,36)/t17-,26+/m0/s1
InChIKeyXFGBILFGZMEKBL-MRDQGFSESA-N
MW495.59 g/mol
LogP4.80
Rot. Bonds5

About N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 135125526) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID135125526
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(-c4nnnn4C)cc2)C[C@H](C)N3C(C)=O)c1
InChIInChI=1S/C28H29N7O2/c1-17-14-26(30-23-11-8-20(9-12-23)28-31-32-33-34(28)4)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)29-18(2)36/h5-13,15-17,26,30H,14H2,1-4H3,(H,29,36)/t17-,26+/m0/s1
InChIKeyXFGBILFGZMEKBL-MRDQGFSESA-N
XLogP4.80
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 135125526) is N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(-c4nnnn4C)cc2)C[C@H](C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is XFGBILFGZMEKBL-MRDQGFSESA-N. The full InChI is InChI=1S/C28H29N7O2/c1-17-14-26(30-23-11-8-20(9-12-23)28-31-32-33-34(28)4)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)29-18(2)36/h5-13,15-17,26,30H,14H2,1-4H3,(H,29,36)/t17-,26+/m0/s1.
What are the key properties of N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 495.59 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135125526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).