pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone

C21H22N4O — CID 124975155

IUPACpyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccncn1)N1CCC[C@H](Cc2ccc3ncccc3c2)CC1
InChIInChI=1S/C21H22N4O/c26-21(20-7-10-22-15-24-20)25-11-2-3-16(8-12-25)13-17-5-6-19-18(14-17)4-1-9-23-19/h1,4-7,9-10,14-16H,2-3,8,11-13H2/t16-/m0/s1
InChIKeyKVVXXGSOUSVVEN-INIZCTEOSA-N
MW346.43 g/mol
LogP3.51
Rot. Bonds3

About pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone

pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone (PubChem CID 124975155) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namepyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
PubChem CID124975155
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Namepyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccncn1)N1CCC[C@H](Cc2ccc3ncccc3c2)CC1
InChIInChI=1S/C21H22N4O/c26-21(20-7-10-22-15-24-20)25-11-2-3-16(8-12-25)13-17-5-6-19-18(14-17)4-1-9-23-19/h1,4-7,9-10,14-16H,2-3,8,11-13H2/t16-/m0/s1
InChIKeyKVVXXGSOUSVVEN-INIZCTEOSA-N
XLogP3.51
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124963940
(4-methyl-1,3-oxazol-5-yl)-[4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 110098792
(1-methylimidazol-4-yl)-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110090455
pyrimidin-5-yl-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 125015441
pyridin-3-yl-[3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258714
1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 110150496
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
[(3R)-oxan-3-yl]-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124983487
(5-methyl-1,3-oxazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124967795
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
(1-methylimidazol-4-yl)-[4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 110098870

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone (CID 124975155) is pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone is O=C(c1ccncn1)N1CCC[C@H](Cc2ccc3ncccc3c2)CC1.
What is the InChIKey of pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone?
The InChIKey is KVVXXGSOUSVVEN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(20-7-10-22-15-24-20)25-11-2-3-16(8-12-25)13-17-5-6-19-18(14-17)4-1-9-23-19/h1,4-7,9-10,14-16H,2-3,8,11-13H2/t16-/m0/s1.
What are the key properties of pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone?
pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 124975155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).