4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine

C20H21N5O — CID 58382002

IUPAC4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine
SMILESCn1[nH]cc2cnc3nc(-c4cccc(CN5CCOCC5)c4)cc3c21
InChIInChI=1S/C20H21N5O/c1-24-19-16(12-22-24)11-21-20-17(19)10-18(23-20)15-4-2-3-14(9-15)13-25-5-7-26-8-6-25/h2-4,9-12,22H,5-8,13H2,1H3
InChIKeyKUIOWPNNYHYCLA-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.95
Rot. Bonds3

About 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine

4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine (PubChem CID 58382002) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine
PubChem CID58382002
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine
SMILESCn1[nH]cc2cnc3nc(-c4cccc(CN5CCOCC5)c4)cc3c21
InChIInChI=1S/C20H21N5O/c1-24-19-16(12-22-24)11-21-20-17(19)10-18(23-20)15-4-2-3-14(9-15)13-25-5-7-26-8-6-25/h2-4,9-12,22H,5-8,13H2,1H3
InChIKeyKUIOWPNNYHYCLA-UHFFFAOYSA-N
XLogP2.95
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine with MolForge

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Related Compounds

5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrimidin-2-one
CID 56857435
4-[[3-(6-methoxy-2-pyridinyl)phenyl]methyl]morpholine
CID 50962081
4-[(3-quinolin-2-ylphenyl)methyl]morpholine
CID 50980839
11-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
CID 58382482
5-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 66637304
4-[3-(morpholin-4-ylmethyl)phenyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 74244355
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
CID 11031409
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
4-[[3-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]morpholine
CID 157011278
3-[4-methyl-6-(morpholin-4-ylmethyl)quinolin-2-yl]phenol
CID 169415857
[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 39226421
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine (CID 58382002) is 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine is Cn1[nH]cc2cnc3nc(-c4cccc(CN5CCOCC5)c4)cc3c21.
What is the InChIKey of 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine?
The InChIKey is KUIOWPNNYHYCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24-19-16(12-22-24)11-21-20-17(19)10-18(23-20)15-4-2-3-14(9-15)13-25-5-7-26-8-6-25/h2-4,9-12,22H,5-8,13H2,1H3.
What are the key properties of 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine?
4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine has a molecular weight of 347.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 58382002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).