3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one

C25H24N6O2 — CID 174170721

IUPAC3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2oc(-c3ccn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H24N6O2/c1-14-11-19(16(3)26-21-8-6-5-7-18(21)25-27-29-30-28-25)24-20(12-14)22(32)15(2)23(33-24)17-9-10-31(4)13-17/h5-13,16,26H,1-4H3,(H,27,28,29,30)/t16-/m1/s1
InChIKeyMAMKLYPYJBZVKO-MRXNPFEDSA-N
MW440.51 g/mol
LogP4.77
Rot. Bonds5

About 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one

3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one (PubChem CID 174170721) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
PubChem CID174170721
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2oc(-c3ccn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H24N6O2/c1-14-11-19(16(3)26-21-8-6-5-7-18(21)25-27-29-30-28-25)24-20(12-14)22(32)15(2)23(33-24)17-9-10-31(4)13-17/h5-13,16,26H,1-4H3,(H,27,28,29,30)/t16-/m1/s1
InChIKeyMAMKLYPYJBZVKO-MRXNPFEDSA-N
XLogP4.77
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dimethyl-2-phenyl-8-[(1R)-1-[[2-(2H-tetrazol-5-yl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 170415799
3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one
CID 170415790
4-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]-1-methylpyridin-2-one
CID 174202182
3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
CID 169268714
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
4-[2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]phenyl]-1H-pyridin-2-one
CID 169268865
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
4-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-1-oxo-1,2-benzothiazol-3-one
CID 169269603
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
CID 169212687

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one (CID 174170721) is 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one is Cc1cc([C@@H](C)Nc2ccccc2-c2nn[nH]n2)c2oc(-c3ccn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one?
The InChIKey is MAMKLYPYJBZVKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-14-11-19(16(3)26-21-8-6-5-7-18(21)25-27-29-30-28-25)24-20(12-14)22(32)15(2)23(33-24)17-9-10-31(4)13-17/h5-13,16,26H,1-4H3,(H,27,28,29,30)/t16-/m1/s1.
What are the key properties of 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one?
3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one has a molecular weight of 440.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(1-methylpyrrol-3-yl)-8-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]chromen-4-one is sourced from PubChem (CID 174170721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).