N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine

C26H26ClN3 — CID 19381103

IUPACN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine
SMILESClc1ccc2c(c1)C1(CN3CCC(Nc4ccccn4)CC3)CC2c2ccccc21
InChIInChI=1S/C26H26ClN3/c27-18-8-9-21-22-16-26(24(21)15-18,23-6-2-1-5-20(22)23)17-30-13-10-19(11-14-30)29-25-7-3-4-12-28-25/h1-9,12,15,19,22H,10-11,13-14,16-17H2,(H,28,29)
InChIKeyJBGFIVUFCFPPDZ-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.45
Rot. Bonds4

About N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine

N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine (PubChem CID 19381103) has the molecular formula C26H26ClN3 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine
PubChem CID19381103
Molecular FormulaC26H26ClN3
Molecular Weight415.97 g/mol
Exact Mass415.18
IUPAC NameN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine
SMILESClc1ccc2c(c1)C1(CN3CCC(Nc4ccccn4)CC3)CC2c2ccccc21
InChIInChI=1S/C26H26ClN3/c27-18-8-9-21-22-16-26(24(21)15-18,23-6-2-1-5-20(22)23)17-30-13-10-19(11-14-30)29-25-7-3-4-12-28-25/h1-9,12,15,19,22H,10-11,13-14,16-17H2,(H,28,29)
InChIKeyJBGFIVUFCFPPDZ-UHFFFAOYSA-N
XLogP5.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine?
The IUPAC name of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine (CID 19381103) is N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine?
The canonical SMILES for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine is Clc1ccc2c(c1)C1(CN3CCC(Nc4ccccn4)CC3)CC2c2ccccc21.
What is the InChIKey of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine?
The InChIKey is JBGFIVUFCFPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3/c27-18-8-9-21-22-16-26(24(21)15-18,23-6-2-1-5-20(22)23)17-30-13-10-19(11-14-30)29-25-7-3-4-12-28-25/h1-9,12,15,19,22H,10-11,13-14,16-17H2,(H,28,29).
What are the key properties of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine?
N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine has a molecular weight of 415.97 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 19381103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).