(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C18H21N7O2 — CID 136674390

IUPAC(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1nn(C)c(C)c1[C@@H]1N=C(N)Nc2nc3cc4c(cc3n21)OCCCO4
InChIInChI=1S/C18H21N7O2/c1-9-15(10(2)24(3)23-9)16-21-17(19)22-18-20-11-7-13-14(8-12(11)25(16)18)27-6-4-5-26-13/h7-8,16H,4-6H2,1-3H3,(H3,19,20,21,22)/t16-/m1/s1
InChIKeyBUGWQSUQPCYIOR-MRXNPFEDSA-N
MW367.41 g/mol
LogP1.84
Rot. Bonds1

About (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 136674390) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID136674390
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1nn(C)c(C)c1[C@@H]1N=C(N)Nc2nc3cc4c(cc3n21)OCCCO4
InChIInChI=1S/C18H21N7O2/c1-9-15(10(2)24(3)23-9)16-21-17(19)22-18-20-11-7-13-14(8-12(11)25(16)18)27-6-4-5-26-13/h7-8,16H,4-6H2,1-3H3,(H3,19,20,21,22)/t16-/m1/s1
InChIKeyBUGWQSUQPCYIOR-MRXNPFEDSA-N
XLogP1.84
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 136674390) is (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is Cc1nn(C)c(C)c1[C@@H]1N=C(N)Nc2nc3cc4c(cc3n21)OCCCO4.
What is the InChIKey of (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is BUGWQSUQPCYIOR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-9-15(10(2)24(3)23-9)16-21-17(19)22-18-20-11-7-13-14(8-12(11)25(16)18)27-6-4-5-26-13/h7-8,16H,4-6H2,1-3H3,(H3,19,20,21,22)/t16-/m1/s1.
What are the key properties of (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
(13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 367.41 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(1,3,5-trimethylpyrazol-4-yl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 136674390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).