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

C25H22N6O2 — CID 170415790

IUPAC3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ncccc2-c2nn[nH]n2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22N6O2/c1-14-12-19(16(3)27-24-18(10-7-11-26-24)25-28-30-31-29-25)23-20(13-14)21(32)15(2)22(33-23)17-8-5-4-6-9-17/h4-13,16H,1-3H3,(H,26,27)(H,28,29,30,31)/t16-/m1/s1
InChIKeyBEGHQBDSGLIPER-MRXNPFEDSA-N
MW438.49 g/mol
LogP4.83
Rot. Bonds5

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

3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one (PubChem CID 170415790) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one
PubChem CID170415790
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one
SMILESCc1cc([C@@H](C)Nc2ncccc2-c2nn[nH]n2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H22N6O2/c1-14-12-19(16(3)27-24-18(10-7-11-26-24)25-28-30-31-29-25)23-20(13-14)21(32)15(2)22(33-23)17-8-5-4-6-9-17/h4-13,16H,1-3H3,(H,26,27)(H,28,29,30,31)/t16-/m1/s1
InChIKeyBEGHQBDSGLIPER-MRXNPFEDSA-N
XLogP4.83
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one (CID 170415790) is 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one is Cc1cc([C@@H](C)Nc2ncccc2-c2nn[nH]n2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one?
The InChIKey is BEGHQBDSGLIPER-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-14-12-19(16(3)27-24-18(10-7-11-26-24)25-28-30-31-29-25)23-20(13-14)21(32)15(2)22(33-23)17-8-5-4-6-9-17/h4-13,16H,1-3H3,(H,26,27)(H,28,29,30,31)/t16-/m1/s1.
What are the key properties of 3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one?
3,6-dimethyl-2-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one has a molecular weight of 438.49 g/mol, XLogP of 4.83, 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-phenyl-8-[(1R)-1-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]amino]ethyl]chromen-4-one is sourced from PubChem (CID 170415790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).