16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine

C20H21N5 — CID 165368936

IUPAC16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
SMILESCN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIInChI=1S/C20H21N5/c1-25(2)10-4-5-13-8-9-16-15(11-13)18-17(23-16)7-3-6-14-12-22-20(21)24-19(14)18/h8-9,11-12,23H,3,6-7,10H2,1-2H3,(H2,21,22,24)
InChIKeyDORZPJWJOBMQKC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds1

About 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine

16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine (PubChem CID 165368936) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine.

Molecular Properties

Compound Name16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
PubChem CID165368936
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
SMILESCN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIInChI=1S/C20H21N5/c1-25(2)10-4-5-13-8-9-16-15(11-13)18-17(23-16)7-3-6-14-12-22-20(21)24-19(14)18/h8-9,11-12,23H,3,6-7,10H2,1-2H3,(H2,21,22,24)
InChIKeyDORZPJWJOBMQKC-UHFFFAOYSA-N
XLogP2.61
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine?
The IUPAC name of 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine (CID 165368936) is 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine.
What is the SMILES notation for 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine?
The canonical SMILES for 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine is CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3.
What is the InChIKey of 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine?
The InChIKey is DORZPJWJOBMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-25(2)10-4-5-13-8-9-16-15(11-13)18-17(23-16)7-3-6-14-12-22-20(21)24-19(14)18/h8-9,11-12,23H,3,6-7,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine?
16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine has a molecular weight of 331.42 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(dimethylamino)prop-1-ynyl]-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine is sourced from PubChem (CID 165368936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).