7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C21H21N5O — CID 666171

IUPAC7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H21N5O/c1-12(2)17-15-7-3-6-14(15)16-18-19(27-21(16)26-17)20(25-11-24-18)23-10-13-5-4-8-22-9-13/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24,25)
InChIKeyNDONWFKCOVRCHO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.39
Rot. Bonds4

About 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 666171) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound Name7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID666171
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIInChI=1S/C21H21N5O/c1-12(2)17-15-7-3-6-14(15)16-18-19(27-21(16)26-17)20(25-11-24-18)23-10-13-5-4-8-22-9-13/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24,25)
InChIKeyNDONWFKCOVRCHO-UHFFFAOYSA-N
XLogP4.39
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 666171) is 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2.
What is the InChIKey of 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is NDONWFKCOVRCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-12(2)17-15-7-3-6-14(15)16-18-19(27-21(16)26-17)20(25-11-24-18)23-10-13-5-4-8-22-9-13/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,23,24,25).
What are the key properties of 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 359.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-N-(pyridin-3-ylmethyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 666171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).