(13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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

C21H22ClN5O4 — CID 135903434

IUPAC(13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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
SMILESCCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1OC
InChIInChI=1S/C21H22ClN5O4/c1-3-29-17-8-11(7-12(22)18(17)28-2)19-25-20(23)26-21-24-13-9-15-16(10-14(13)27(19)21)31-6-4-5-30-15/h7-10,19H,3-6H2,1-2H3,(H3,23,24,25,26)/t19-/m1/s1
InChIKeyAHDRERXLKHNKHB-LJQANCHMSA-N
MW443.89 g/mol
LogP3.55
Rot. Bonds4

About (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 135903434) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 CID135903434
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name(13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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
SMILESCCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1OC
InChIInChI=1S/C21H22ClN5O4/c1-3-29-17-8-11(7-12(22)18(17)28-2)19-25-20(23)26-21-24-13-9-15-16(10-14(13)27(19)21)31-6-4-5-30-15/h7-10,19H,3-6H2,1-2H3,(H3,23,24,25,26)/t19-/m1/s1
InChIKeyAHDRERXLKHNKHB-LJQANCHMSA-N
XLogP3.55
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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

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Related Compounds

4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-2-chloro-6-ethoxyphenol
CID 135903386
5-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-3-methoxybenzene-1,2-diol
CID 135952945
5-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]-3-chlorobenzene-1,2-diol
CID 135903375
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
13-(4-methylphenyl)-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 135799554
4-[(13R)-15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl]phenol
CID 135881917
4-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)benzene-1,2-diol
CID 135952928
(13S)-13-[2-(difluoromethoxy)-3-methoxyphenyl]-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 135903399
13-(2-methylphenyl)-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 135952927
2-(15-amino-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-13-yl)-4-chlorophenol
CID 135569989
(13S)-13-(2,6-difluorophenyl)-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 135909178
(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

Frequently Asked Questions

What is the IUPAC name of (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 135903434) is (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 CCOc1cc([C@@H]2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(Cl)c1OC.
What is the InChIKey of (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 AHDRERXLKHNKHB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-29-17-8-11(7-12(22)18(17)28-2)19-25-20(23)26-21-24-13-9-15-16(10-14(13)27(19)21)31-6-4-5-30-15/h7-10,19H,3-6H2,1-2H3,(H3,23,24,25,26)/t19-/m1/s1.
What are the key properties of (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 443.89 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(3-chloro-5-ethoxy-4-methoxyphenyl)-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 135903434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).