3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

C36H44ClN5O4 — CID 135389092

IUPAC3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C
InChIInChI=1S/C36H44ClN5O4/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40)
InChIKeyPKBQGZOVEVRUMV-UHFFFAOYSA-N
MW646.23 g/mol
LogP5.86
Rot. Bonds9

About 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 135389092) has the molecular formula C36H44ClN5O4 and a molecular weight of 646.23 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID135389092
Molecular FormulaC36H44ClN5O4
Molecular Weight646.23 g/mol
Exact Mass645.31
IUPAC Name3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C
InChIInChI=1S/C36H44ClN5O4/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40)
InChIKeyPKBQGZOVEVRUMV-UHFFFAOYSA-N
XLogP5.86
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 135389092) is 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid is CC12CCC(C(=O)O)(CC1OCCN1CCN(c3nc(N)nc4c3CCc3cc(OCc5ccc(Cl)cc5)ccc3-4)CC1)C2(C)C.
What is the InChIKey of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is PKBQGZOVEVRUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O4/c1-34(2)35(3)12-13-36(34,32(43)44)21-29(35)45-19-18-41-14-16-42(17-15-41)31-28-10-6-24-20-26(46-22-23-4-7-25(37)8-5-23)9-11-27(24)30(28)39-33(38)40-31/h4-5,7-9,11,20,29H,6,10,12-19,21-22H2,1-3H3,(H,43,44)(H2,38,39,40).
What are the key properties of 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid?
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 646.23 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 135389092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).