4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine

C26H29ClN6O2 — CID 146301116

IUPAC4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine
SMILESCC(c1nnc2c3ncc(N4CCOCC4)cc3c(Cc3ccc(Cl)cc3)nn12)C1CCOCC1
InChIInChI=1S/C26H29ClN6O2/c1-17(19-6-10-34-11-7-19)25-29-30-26-24-22(15-21(16-28-24)32-8-12-35-13-9-32)23(31-33(25)26)14-18-2-4-20(27)5-3-18/h2-5,15-17,19H,6-14H2,1H3
InChIKeyUHOURYWXLYTVRS-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.28
Rot. Bonds5

About 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine

4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine (PubChem CID 146301116) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine.

Molecular Properties

Compound Name4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine
PubChem CID146301116
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine
SMILESCC(c1nnc2c3ncc(N4CCOCC4)cc3c(Cc3ccc(Cl)cc3)nn12)C1CCOCC1
InChIInChI=1S/C26H29ClN6O2/c1-17(19-6-10-34-11-7-19)25-29-30-26-24-22(15-21(16-28-24)32-8-12-35-13-9-32)23(31-33(25)26)14-18-2-4-20(27)5-3-18/h2-5,15-17,19H,6-14H2,1H3
InChIKeyUHOURYWXLYTVRS-UHFFFAOYSA-N
XLogP4.28
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine with MolForge

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Related Compounds

4-[8-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine
CID 146296076
8-[(4-chlorophenyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-11-morpholin-4-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146301113
8-[(4-chlorophenyl)methyl]-5-[(2-methyl-3-pyridinyl)methyl]-11-morpholin-4-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146296052
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-(5-propan-2-yl-4,5-dihydro-1H-imidazol-2-yl)pyridin-3-amine
CID 171772733
2-(5-tert-butyl-4,5-dihydro-1H-imidazol-2-yl)-N-[(4-chlorophenyl)methyl]-5-morpholin-4-ylpyridin-3-amine
CID 171772748
1-[(4-chlorophenyl)methyl]-4-(5-morpholin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl)pyridin-2-one
CID 145311929
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 75389640
4-[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]morpholine
CID 648488
1-(5-chloro-8-methylpyrido[2,3-d]pyridazin-3-yl)-N,N-dimethylpiperidin-4-amine
CID 168954155
5-morpholin-4-yl-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167172716
3-methyl-6-[(4-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[3,4-a]phthalazine
CID 110170302
2-chloro-5-morpholin-4-ylpyridin-3-amine
CID 59631039

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine?
The IUPAC name of 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine (CID 146301116) is 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine.
What is the SMILES notation for 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine?
The canonical SMILES for 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine is CC(c1nnc2c3ncc(N4CCOCC4)cc3c(Cc3ccc(Cl)cc3)nn12)C1CCOCC1.
What is the InChIKey of 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine?
The InChIKey is UHOURYWXLYTVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-17(19-6-10-34-11-7-19)25-29-30-26-24-22(15-21(16-28-24)32-8-12-35-13-9-32)23(31-33(25)26)14-18-2-4-20(27)5-3-18/h2-5,15-17,19H,6-14H2,1H3.
What are the key properties of 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine?
4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine has a molecular weight of 493.01 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-chlorophenyl)methyl]-5-[1-(oxan-4-yl)ethyl]-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-11-yl]morpholine is sourced from PubChem (CID 146301116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).