13-(2,3,4-trimethoxyphenyl)-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

C21H23N5O5 — CID 135952932

IUPAC13-(2,3,4-trimethoxyphenyl)-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
SMILESCOc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c(OC)c1OC
InChIInChI=1S/C21H23N5O5/c1-27-14-6-5-11(17(28-2)18(14)29-3)19-24-20(22)25-21-23-12-9-15-16(10-13(12)26(19)21)31-8-4-7-30-15/h5-6,9-10,19H,4,7-8H2,1-3H3,(H3,22,23,24,25)
InChIKeyBBPZXXIHBCSZTJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.51
Rot. Bonds4

About 13-(2,3,4-trimethoxyphenyl)-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

13-(2,3,4-trimethoxyphenyl)-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 135952932) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 13-(2,3,4-trimethoxyphenyl)-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 Name13-(2,3,4-trimethoxyphenyl)-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 CID135952932
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name13-(2,3,4-trimethoxyphenyl)-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
SMILESCOc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c(OC)c1OC
InChIInChI=1S/C21H23N5O5/c1-27-14-6-5-11(17(28-2)18(14)29-3)19-24-20(22)25-21-23-12-9-15-16(10-13(12)26(19)21)31-8-4-7-30-15/h5-6,9-10,19H,4,7-8H2,1-3H3,(H3,22,23,24,25)
InChIKeyBBPZXXIHBCSZTJ-UHFFFAOYSA-N
XLogP2.51
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 13-(2,3,4-trimethoxyphenyl)-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

Related Compounds

CID 23536770
CID 23536770
CID 937788
CID 937788
CID 932019
CID 932019
CID 44457503
CID 44457503
CID 787426
CID 787426
CID 889581
CID 889581
CID 2881820
CID 2881820
CID 647272
CID 647272
CID 2902400
CID 2902400
CID 11290749
CID 11290749
CID 60165664
CID 60165664
CID 117769739
CID 117769739

Frequently Asked Questions

What is the IUPAC name of 13-(2,3,4-trimethoxyphenyl)-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 13-(2,3,4-trimethoxyphenyl)-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 135952932) is 13-(2,3,4-trimethoxyphenyl)-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 13-(2,3,4-trimethoxyphenyl)-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 13-(2,3,4-trimethoxyphenyl)-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 COc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)c(OC)c1OC.
What is the InChIKey of 13-(2,3,4-trimethoxyphenyl)-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 BBPZXXIHBCSZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-27-14-6-5-11(17(28-2)18(14)29-3)19-24-20(22)25-21-23-12-9-15-16(10-13(12)26(19)21)31-8-4-7-30-15/h5-6,9-10,19H,4,7-8H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 13-(2,3,4-trimethoxyphenyl)-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?
13-(2,3,4-trimethoxyphenyl)-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 425.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,3,4-trimethoxyphenyl)-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 135952932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).