4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C22H23N5 — CID 56917008

IUPAC4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC1=CCN(c2ncnc3c2CCN(Cc2cccc4cccnc24)CC3)C1
InChIInChI=1S/C22H23N5/c1-2-12-27(11-1)22-19-8-13-26(14-9-20(19)24-16-25-22)15-18-6-3-5-17-7-4-10-23-21(17)18/h1-7,10,16H,8-9,11-15H2
InChIKeyMPINRNXGDCCGEF-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.00
Rot. Bonds3

About 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56917008) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56917008
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC1=CCN(c2ncnc3c2CCN(Cc2cccc4cccnc24)CC3)C1
InChIInChI=1S/C22H23N5/c1-2-12-27(11-1)22-19-8-13-26(14-9-20(19)24-16-25-22)15-18-6-3-5-17-7-4-10-23-21(17)18/h1-7,10,16H,8-9,11-15H2
InChIKeyMPINRNXGDCCGEF-UHFFFAOYSA-N
XLogP3.00
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
4-[4-[(3-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 171701475
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
CID 56760267
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 171337724
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404757
4-[1-(quinolin-8-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 18131485
1-(quinolin-8-ylmethyl)piperidine-4-carbaldehyde
CID 62654466
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
CID 18131319

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56917008) is 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is C1=CCN(c2ncnc3c2CCN(Cc2cccc4cccnc24)CC3)C1.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is MPINRNXGDCCGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-2-12-27(11-1)22-19-8-13-26(14-9-20(19)24-16-25-22)15-18-6-3-5-17-7-4-10-23-21(17)18/h1-7,10,16H,8-9,11-15H2.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 357.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)-7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56917008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).