ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

C32H41N5O2 — CID 145102735

IUPACethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESCC.COc1ccc2nc3cc(C)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIInChI=1S/C30H35N5O2.C2H6/c1-20-7-8-24-26(15-20)32-25-9-10-27(37-2)33-29(25)28(24)31-23-16-21(18-34-11-3-4-12-34)30(36)22(17-23)19-35-13-5-6-14-35;1-2/h7-10,15-17,36H,3-6,11-14,18-19H2,1-2H3,(H,31,32);1-2H3
InChIKeyGIJJZKMHXVSFBA-UHFFFAOYSA-N
MW527.71 g/mol
LogP6.77
Rot. Bonds7

About ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol (PubChem CID 145102735) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Nameethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
PubChem CID145102735
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Nameethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESCC.COc1ccc2nc3cc(C)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIInChI=1S/C30H35N5O2.C2H6/c1-20-7-8-24-26(15-20)32-25-9-10-27(37-2)33-29(25)28(24)31-23-16-21(18-34-11-3-4-12-34)30(36)22(17-23)19-35-13-5-6-14-35;1-2/h7-10,15-17,36H,3-6,11-14,18-19H2,1-2H3,(H,31,32);1-2H3
InChIKeyGIJJZKMHXVSFBA-UHFFFAOYSA-N
XLogP6.77
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol (CID 145102735) is ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol is CC.COc1ccc2nc3cc(C)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.
What is the InChIKey of ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is GIJJZKMHXVSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2.C2H6/c1-20-7-8-24-26(15-20)32-25-9-10-27(37-2)33-29(25)28(24)31-23-16-21(18-34-11-3-4-12-34)30(36)22(17-23)19-35-13-5-6-14-35;1-2/h7-10,15-17,36H,3-6,11-14,18-19H2,1-2H3,(H,31,32);1-2H3.
What are the key properties of ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 527.71 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2-methoxy-7-methylbenzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 145102735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).