N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine

C26H28N4 — CID 51041957

IUPACN-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine
SMILESCCCN(CCC)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21
InChIInChI=1S/C26H28N4/c1-3-15-29(16-4-2)17-18-30-23-14-13-19-9-5-6-10-20(19)24(23)25-26(30)28-22-12-8-7-11-21(22)27-25/h5-14H,3-4,15-18H2,1-2H3
InChIKeyNNWGQCSGKTXSLW-UHFFFAOYSA-N
MW396.54 g/mol
LogP6.01
Rot. Bonds7

About N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine

N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine (PubChem CID 51041957) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine
PubChem CID51041957
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC NameN-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine
SMILESCCCN(CCC)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21
InChIInChI=1S/C26H28N4/c1-3-15-29(16-4-2)17-18-30-23-14-13-19-9-5-6-10-20(19)24(23)25-26(30)28-22-12-8-7-11-21(22)27-25/h5-14H,3-4,15-18H2,1-2H3
InChIKeyNNWGQCSGKTXSLW-UHFFFAOYSA-N
XLogP6.01
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine?
The IUPAC name of N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine (CID 51041957) is N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine?
The canonical SMILES for N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine is CCCN(CCC)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21.
What is the InChIKey of N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine?
The InChIKey is NNWGQCSGKTXSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4/c1-3-15-29(16-4-2)17-18-30-23-14-13-19-9-5-6-10-20(19)24(23)25-26(30)28-22-12-8-7-11-21(22)27-25/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine?
N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine has a molecular weight of 396.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethyl]propan-1-amine is sourced from PubChem (CID 51041957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).