N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine

C18H13N7 — CID 136652508

IUPACN-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine
SMILESC=Nc1nc(NC)c2nc3c4cccnc4c4[nH]cccc4c3nc12
InChIInChI=1S/C18H13N7/c1-19-17-15-16(18(20-2)25-17)24-14-10-6-4-8-22-12(10)11-9(13(14)23-15)5-3-7-21-11/h3-8,21H,1H2,2H3,(H,20,25)
InChIKeyBWWPCRBFQICHIP-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.58
Rot. Bonds2

About N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine

N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine (PubChem CID 136652508) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine.

Molecular Properties

Compound NameN-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine
PubChem CID136652508
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC NameN-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine
SMILESC=Nc1nc(NC)c2nc3c4cccnc4c4[nH]cccc4c3nc12
InChIInChI=1S/C18H13N7/c1-19-17-15-16(18(20-2)25-17)24-14-10-6-4-8-22-12(10)11-9(13(14)23-15)5-3-7-21-11/h3-8,21H,1H2,2H3,(H,20,25)
InChIKeyBWWPCRBFQICHIP-UHFFFAOYSA-N
XLogP3.58
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-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 N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine?
The IUPAC name of N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine (CID 136652508) is N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine.
What is the SMILES notation for N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine?
The canonical SMILES for N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine is C=Nc1nc(NC)c2nc3c4cccnc4c4[nH]cccc4c3nc12.
What is the InChIKey of N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine?
The InChIKey is BWWPCRBFQICHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7/c1-19-17-15-16(18(20-2)25-17)24-14-10-6-4-8-22-12(10)11-9(13(14)23-15)5-3-7-21-11/h3-8,21H,1H2,2H3,(H,20,25).
What are the key properties of N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine?
N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine has a molecular weight of 327.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-19-(methylideneamino)-6,9,15,18,21-pentazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaen-17-amine is sourced from PubChem (CID 136652508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).