15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine

C25H19N3O2 — CID 122224135

IUPAC15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine
SMILESCOc1ccc2c(c1)[nH]c1cc(OC)c3ccc4c(N)nc5ccccc5c4c3c12
InChIInChI=1S/C25H19N3O2/c1-29-13-7-8-15-19(11-13)27-20-12-21(30-2)16-9-10-17-22(24(16)23(15)20)14-5-3-4-6-18(14)28-25(17)26/h3-12,27H,1-2H3,(H2,26,28)
InChIKeyVPBYZWNRIWJNKO-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.78
Rot. Bonds2

About 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine

15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine (PubChem CID 122224135) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine.

Molecular Properties

Compound Name15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine
PubChem CID122224135
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine
SMILESCOc1ccc2c(c1)[nH]c1cc(OC)c3ccc4c(N)nc5ccccc5c4c3c12
InChIInChI=1S/C25H19N3O2/c1-29-13-7-8-15-19(11-13)27-20-12-21(30-2)16-9-10-17-22(24(16)23(15)20)14-5-3-4-6-18(14)28-25(17)26/h3-12,27H,1-2H3,(H2,26,28)
InChIKeyVPBYZWNRIWJNKO-UHFFFAOYSA-N
XLogP5.78
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine with MolForge

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Related Compounds

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CID 140955524
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CID 160984781
1,3-dimethoxy-5-phenyl-7H-benzo[c]carbazole
CID 177416834
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135960509
2-methoxy-6-phenyl-11H-indolo[3,2-c]quinoline
CID 122216052
2,7-dimethoxy-9H-carbazole-3-carbaldehyde
CID 5317755
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4-N-(4-methoxyphenyl)-4-N-methyl-9H-pyrimido[4,5-b]indole-2,4-diamine
CID 25233117
3-methoxy-11H-indeno[1,2-b]quinolin-10-amine
CID 23644794

Frequently Asked Questions

What is the IUPAC name of 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine?
The IUPAC name of 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine (CID 122224135) is 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine.
What is the SMILES notation for 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine?
The canonical SMILES for 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine is COc1ccc2c(c1)[nH]c1cc(OC)c3ccc4c(N)nc5ccccc5c4c3c12.
What is the InChIKey of 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine?
The InChIKey is VPBYZWNRIWJNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-29-13-7-8-15-19(11-13)27-20-12-21(30-2)16-9-10-17-22(24(16)23(15)20)14-5-3-4-6-18(14)28-25(17)26/h3-12,27H,1-2H3,(H2,26,28).
What are the key properties of 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine?
15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine has a molecular weight of 393.45 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-dimethoxy-9,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19(24),20,22-dodecaen-10-amine is sourced from PubChem (CID 122224135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).