[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol

C30H39N7O5 — CID 137496105

IUPAC[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol
SMILESNc1nc2c(c(N3CCN(CCOCC4NCC(C(O)O)N4)CC3)n1)CCc1cc(OCc3ccc(O)cc3)ccc1-2
InChIInChI=1S/C30H39N7O5/c31-30-34-27-23-8-6-22(42-17-19-1-4-21(38)5-2-19)15-20(23)3-7-24(27)28(35-30)37-11-9-36(10-12-37)13-14-41-18-26-32-16-25(33-26)29(39)40/h1-2,4-6,8,15,25-26,29,32-33,38-40H,3,7,9-14,16-18H2,(H2,31,34,35)
InChIKeyOHIOXNHBYDPBFU-UHFFFAOYSA-N
MW577.69 g/mol
LogP0.45
Rot. Bonds10

About [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol

[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol (PubChem CID 137496105) has the molecular formula C30H39N7O5 and a molecular weight of 577.69 g/mol. Its IUPAC name is [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol.

Molecular Properties

Compound Name[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol
PubChem CID137496105
Molecular FormulaC30H39N7O5
Molecular Weight577.69 g/mol
Exact Mass577.30
IUPAC Name[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol
SMILESNc1nc2c(c(N3CCN(CCOCC4NCC(C(O)O)N4)CC3)n1)CCc1cc(OCc3ccc(O)cc3)ccc1-2
InChIInChI=1S/C30H39N7O5/c31-30-34-27-23-8-6-22(42-17-19-1-4-21(38)5-2-19)15-20(23)3-7-24(27)28(35-30)37-11-9-36(10-12-37)13-14-41-18-26-32-16-25(33-26)29(39)40/h1-2,4-6,8,15,25-26,29,32-33,38-40H,3,7,9-14,16-18H2,(H2,31,34,35)
InChIKeyOHIOXNHBYDPBFU-UHFFFAOYSA-N
XLogP0.45
TPSA161.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol?
The IUPAC name of [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol (CID 137496105) is [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol.
What is the SMILES notation for [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol?
The canonical SMILES for [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol is Nc1nc2c(c(N3CCN(CCOCC4NCC(C(O)O)N4)CC3)n1)CCc1cc(OCc3ccc(O)cc3)ccc1-2.
What is the InChIKey of [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol?
The InChIKey is OHIOXNHBYDPBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O5/c31-30-34-27-23-8-6-22(42-17-19-1-4-21(38)5-2-19)15-20(23)3-7-24(27)28(35-30)37-11-9-36(10-12-37)13-14-41-18-26-32-16-25(33-26)29(39)40/h1-2,4-6,8,15,25-26,29,32-33,38-40H,3,7,9-14,16-18H2,(H2,31,34,35).
What are the key properties of [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol?
[2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol has a molecular weight of 577.69 g/mol, XLogP of 0.45, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[2-amino-8-[(4-hydroxyphenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]imidazolidin-4-yl]methanediol is sourced from PubChem (CID 137496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).