2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine

C27H29N3O4 — CID 168837579

IUPAC2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine
SMILESCOc1cc2c(NCCN3CCCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIInChI=1S/C27H29N3O4/c1-31-22-14-20-18-7-6-17-12-24-25(34-16-33-24)13-19(17)26(18)29-27(21(20)15-23(22)32-2)28-8-11-30-9-4-3-5-10-30/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,28,29)
InChIKeyDCNDTKXUICLIIA-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.18
Rot. Bonds6

About 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine

2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine (PubChem CID 168837579) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine.

Molecular Properties

Compound Name2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine
PubChem CID168837579
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine
SMILESCOc1cc2c(NCCN3CCCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIInChI=1S/C27H29N3O4/c1-31-22-14-20-18-7-6-17-12-24-25(34-16-33-24)13-19(17)26(18)29-27(21(20)15-23(22)32-2)28-8-11-30-9-4-3-5-10-30/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,28,29)
InChIKeyDCNDTKXUICLIIA-UHFFFAOYSA-N
XLogP5.18
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
CID 178123065
N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine
CID 178123114
6-methoxy-N-(2-pyrrolidin-1-ylethyl)isoquinolin-1-amine
CID 106538439
3,9-dimethyl-1-N,7-N-bis(2-piperidin-1-ylethyl)quinolino[8,7-h]quinoline-1,7-diamine;hydrochloride
CID 54583090
6,7-dimethoxy-2-N-methyl-2-N-(4-pyrrolidin-1-ylbutyl)-4-N-(5-pyrrolidin-1-ylpentyl)quinazoline-2,4-diamine
CID 122191704
N-[3-[4-[2-(dimethylamino)ethylidene]piperazin-4-ium-1-yl]propyl]-2,3-dimethoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-5-amine
CID 178123089
6,7-dimethoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171350702
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
6,7-dimethoxy-N-(4-pyrrolidin-1-ylbutyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003457
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
17-methoxy-N-(2-morpholin-4-ylethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-amine
CID 25070412
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine?
The IUPAC name of 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine (CID 168837579) is 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine.
What is the SMILES notation for 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine?
The canonical SMILES for 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine is COc1cc2c(NCCN3CCCCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5.
What is the InChIKey of 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine?
The InChIKey is DCNDTKXUICLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-31-22-14-20-18-7-6-17-12-24-25(34-16-33-24)13-19(17)26(18)29-27(21(20)15-23(22)32-2)28-8-11-30-9-4-3-5-10-30/h6-7,12-15H,3-5,8-11,16H2,1-2H3,(H,28,29).
What are the key properties of 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine?
2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine has a molecular weight of 459.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine is sourced from PubChem (CID 168837579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).