3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine

C30H28N6O — CID 123136462

IUPAC3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine
SMILESCCC(N)(CC)c1ccc(-c2nc3c(cc2-c2ccccc2)-n2c(nnc2-c2ccncc2)CO3)cc1
InChIInChI=1S/C30H28N6O/c1-3-30(31,4-2)23-12-10-21(11-13-23)27-24(20-8-6-5-7-9-20)18-25-29(33-27)37-19-26-34-35-28(36(25)26)22-14-16-32-17-15-22/h5-18H,3-4,19,31H2,1-2H3
InChIKeyGELKQBGUOQNRAA-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.92
Rot. Bonds6

About 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine

3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine (PubChem CID 123136462) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine.

Molecular Properties

Compound Name3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine
PubChem CID123136462
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine
SMILESCCC(N)(CC)c1ccc(-c2nc3c(cc2-c2ccccc2)-n2c(nnc2-c2ccncc2)CO3)cc1
InChIInChI=1S/C30H28N6O/c1-3-30(31,4-2)23-12-10-21(11-13-23)27-24(20-8-6-5-7-9-20)18-25-29(33-27)37-19-26-34-35-28(36(25)26)22-14-16-32-17-15-22/h5-18H,3-4,19,31H2,1-2H3
InChIKeyGELKQBGUOQNRAA-UHFFFAOYSA-N
XLogP5.92
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(3,12-diphenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]cyclobutan-1-amine
CID 53261684
11-[4-(1-aminocyclobutyl)phenyl]-N,N-dimethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-3-amine
CID 67256969
tert-butyl-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamic acid
CID 67254723
[1-[4-[3-(dimethylamino)-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl]phenyl]cyclobutyl]carbamic acid
CID 90309554
tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate
CID 123568507
6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-4-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 53262056
1-methyl-6,7-diphenylpyrido[2,3-b][1,4]oxazin-2-one
CID 141304927
6-[4-(1-aminocyclobutyl)phenyl]-1-(2-oxopropyl)-7-phenylpyrido[2,3-b][1,4]oxazin-2-one
CID 53261991
6-[4-(1-aminocyclobutyl)phenyl]-7-phenyl-1-(pyridin-3-ylmethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 53262116
6-[4-(1-aminocyclobutyl)phenyl]-1-(2-methoxyethyl)-7-phenylpyrido[2,3-b][1,4]oxazin-2-one
CID 67254897
[4-[2-oxo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-6-yl]phenyl]methylcarbamic acid
CID 67257667
6-[4-(3-phenyl-5-pyridin-4-yl-1,6-naphthyridin-2-yl)phenyl]-1,4-dioxepan-6-amine
CID 90773105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine?
The IUPAC name of 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine (CID 123136462) is 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine.
What is the SMILES notation for 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine?
The canonical SMILES for 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine is CCC(N)(CC)c1ccc(-c2nc3c(cc2-c2ccccc2)-n2c(nnc2-c2ccncc2)CO3)cc1.
What is the InChIKey of 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine?
The InChIKey is GELKQBGUOQNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-3-30(31,4-2)23-12-10-21(11-13-23)27-24(20-8-6-5-7-9-20)18-25-29(33-27)37-19-26-34-35-28(36(25)26)22-14-16-32-17-15-22/h5-18H,3-4,19,31H2,1-2H3.
What are the key properties of 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine?
3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine has a molecular weight of 488.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(12-phenyl-3-pyridin-4-yl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]pentan-3-amine is sourced from PubChem (CID 123136462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).