(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene

C28H41N5 — CID 142416788

IUPAC(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene
SMILESCN1CCN(C2=CCC=CC3=C2CC(CN2CCCC4C/C=N\C=C/C=C/2CC4)NC3)CC1
InChIInChI=1S/C28H41N5/c1-31-16-18-32(19-17-31)28-9-3-2-7-24-21-30-25(20-27(24)28)22-33-15-5-6-23-10-11-26(33)8-4-13-29-14-12-23/h2,4,7-9,13-14,23,25,30H,3,5-6,10-12,15-22H2,1H3/b13-4-,26-8+,29-14-
InChIKeyUXYFIESKVVBKHE-ULZVVQDISA-N
MW447.67 g/mol
LogP4.10
Rot. Bonds3

About (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene

(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene (PubChem CID 142416788) has the molecular formula C28H41N5 and a molecular weight of 447.67 g/mol. Its IUPAC name is (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene.

Molecular Properties

Compound Name(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene
PubChem CID142416788
Molecular FormulaC28H41N5
Molecular Weight447.67 g/mol
Exact Mass447.34
IUPAC Name(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene
SMILESCN1CCN(C2=CCC=CC3=C2CC(CN2CCCC4C/C=N\C=C/C=C/2CC4)NC3)CC1
InChIInChI=1S/C28H41N5/c1-31-16-18-32(19-17-31)28-9-3-2-7-24-21-30-25(20-27(24)28)22-33-15-5-6-23-10-11-26(33)8-4-13-29-14-12-23/h2,4,7-9,13-14,23,25,30H,3,5-6,10-12,15-22H2,1H3/b13-4-,26-8+,29-14-
InChIKeyUXYFIESKVVBKHE-ULZVVQDISA-N
XLogP4.10
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene with MolForge

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Launch Full Analysis

Related Compounds

6-[(Z)-2-amino-6-methylhept-2-en-4-yl]-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70903809
N-[(5Z,6E)-6-(aminomethylidene)-3-(5-ethyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085439
(5E)-3-methyl-8-[3-(6-methylpiperidin-2-yl)-2-azabicyclo[4.4.1]undeca-3,5-dien-4-yl]-4,4a,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 156412649
2-[6-[1-[(2E)-8-methylidene-5-[3-(2-methyl-1,2,3,4-tetrahydropyridin-6-yl)-2-azabicyclo[4.4.1]undeca-1,3,5-trien-4-yl]cyclooct-2-en-1-yl]butan-2-yl]-4H-azepin-3-yl]ethanamine
CID 156412771
(3Z)-5-N-[[[4-[[(10aS)-7-piperidin-1-yl-8,10a-dihydrocycloocta[b]pyrazin-5-yl]methyl]cyclohexylidene]amino]methyl]-3-N,5-N-dimethylhexa-1,3-diene-2,3,5-triamine
CID 173820340
3-[5-[(E)-2-ethyl-4-[5-[(5E)-5-ethylideneoctyl]-2,3,4,5-tetrahydropyridin-2-yl]but-3-enyl]-4-methylidenecyclohex-2-en-1-yl]-2-(6-methylpiperidin-2-yl)-1,4-dihydropyridine
CID 173945232
2-[6-[Amino-(4-cyclohexyliminopiperidin-3-ylidene)methyl]-1,3,4,5,6,7-hexahydro-2-benzazepin-2-yl]-3-methyliminoprop-1-en-1-amine
CID 173966025
(1Z,3E,5Z)-N-ethyl-2-(ethylideneamino)-4-[(4-heptan-2-ylpiperazin-1-yl)methyl]hepta-1,3,5-trien-1-amine
CID 142149416

Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene?
The IUPAC name of (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene (CID 142416788) is (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene.
What is the SMILES notation for (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene?
The canonical SMILES for (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene is CN1CCN(C2=CCC=CC3=C2CC(CN2CCCC4C/C=N\C=C/C=C/2CC4)NC3)CC1.
What is the InChIKey of (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene?
The InChIKey is UXYFIESKVVBKHE-ULZVVQDISA-N. The full InChI is InChI=1S/C28H41N5/c1-31-16-18-32(19-17-31)28-9-3-2-7-24-21-30-25(20-27(24)28)22-33-15-5-6-23-10-11-26(33)8-4-13-29-14-12-23/h2,4,7-9,13-14,23,25,30H,3,5-6,10-12,15-22H2,1H3/b13-4-,26-8+,29-14-.
What are the key properties of (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene?
(5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene has a molecular weight of 447.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-9-[[5-(4-methylpiperazin-1-yl)-2,3,4,7-tetrahydro-1H-cyclohepta[c]pyridin-3-yl]methyl]-4,9-diazabicyclo[6.4.2]tetradeca-3,5,7-triene is sourced from PubChem (CID 142416788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).