3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C28H39N3O2 — CID 58956359

IUPAC3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCN1CCN(CC2CCC3C(c4cccc(O)c4)Nc4ccc(C(C)(C)C)cc4C3O2)CC1
InChIInChI=1S/C28H39N3O2/c1-28(2,3)20-8-11-25-24(17-20)27-23(26(29-25)19-6-5-7-21(32)16-19)10-9-22(33-27)18-31-14-12-30(4)13-15-31/h5-8,11,16-17,22-23,26-27,29,32H,9-10,12-15,18H2,1-4H3
InChIKeyZHRKRRNNVDVVIA-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.94
Rot. Bonds3

About 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 58956359) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID58956359
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCN1CCN(CC2CCC3C(c4cccc(O)c4)Nc4ccc(C(C)(C)C)cc4C3O2)CC1
InChIInChI=1S/C28H39N3O2/c1-28(2,3)20-8-11-25-24(17-20)27-23(26(29-25)19-6-5-7-21(32)16-19)10-9-22(33-27)18-31-14-12-30(4)13-15-31/h5-8,11,16-17,22-23,26-27,29,32H,9-10,12-15,18H2,1-4H3
InChIKeyZHRKRRNNVDVVIA-UHFFFAOYSA-N
XLogP4.94
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 58956359) is 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CN1CCN(CC2CCC3C(c4cccc(O)c4)Nc4ccc(C(C)(C)C)cc4C3O2)CC1.
What is the InChIKey of 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is ZHRKRRNNVDVVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-28(2,3)20-8-11-25-24(17-20)27-23(26(29-25)19-6-5-7-21(32)16-19)10-9-22(33-27)18-31-14-12-30(4)13-15-31/h5-8,11,16-17,22-23,26-27,29,32H,9-10,12-15,18H2,1-4H3.
What are the key properties of 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 449.64 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 58956359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).