N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine

C26H31N7O — CID 142398476

IUPACN,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3cc4c(cn3)ncc3nnc(C5CCOCC5)n34)cc2)CC1
InChIInChI=1S/C26H31N7O/c1-31(2)20-7-11-32(12-8-20)21-5-3-18(4-6-21)22-15-24-23(16-27-22)28-17-25-29-30-26(33(24)25)19-9-13-34-14-10-19/h3-6,15-17,19-20H,7-14H2,1-2H3
InChIKeyYEACJKRLONMPTJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.76
Rot. Bonds4

About N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine

N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine (PubChem CID 142398476) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine
PubChem CID142398476
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(-c3cc4c(cn3)ncc3nnc(C5CCOCC5)n34)cc2)CC1
InChIInChI=1S/C26H31N7O/c1-31(2)20-7-11-32(12-8-20)21-5-3-18(4-6-21)22-15-24-23(16-27-22)28-17-25-29-30-26(33(24)25)19-9-13-34-14-10-19/h3-6,15-17,19-20H,7-14H2,1-2H3
InChIKeyYEACJKRLONMPTJ-UHFFFAOYSA-N
XLogP3.76
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine (CID 142398476) is N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine is CN(C)C1CCN(c2ccc(-c3cc4c(cn3)ncc3nnc(C5CCOCC5)n34)cc2)CC1.
What is the InChIKey of N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine?
The InChIKey is YEACJKRLONMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-31(2)20-7-11-32(12-8-20)21-5-3-18(4-6-21)22-15-24-23(16-27-22)28-17-25-29-30-26(33(24)25)19-9-13-34-14-10-19/h3-6,15-17,19-20H,7-14H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine?
N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine has a molecular weight of 457.58 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[3-(oxan-4-yl)-2,4,5,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]piperidin-4-amine is sourced from PubChem (CID 142398476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).