[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid

C26H26Cl2N4O3 — CID 67542578

IUPAC[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid
SMILESO=C(O)N(CCCN1CCOCC1)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C26H26Cl2N4O3/c27-22-7-6-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-5-2-1-4-19(20)21)32(26(33)34)9-3-8-31-10-12-35-13-11-31/h1-2,4-7,15-16,21H,3,8-14H2,(H,33,34)/t21-/m0/s1
InChIKeyLHIDPTVZPOBMIT-NRFANRHFSA-N
MW513.43 g/mol
LogP5.35
Rot. Bonds6

About [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid

[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid (PubChem CID 67542578) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid.

Molecular Properties

Compound Name[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid
PubChem CID67542578
Molecular FormulaC26H26Cl2N4O3
Molecular Weight513.43 g/mol
Exact Mass512.14
IUPAC Name[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid
SMILESO=C(O)N(CCCN1CCOCC1)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C26H26Cl2N4O3/c27-22-7-6-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-5-2-1-4-19(20)21)32(26(33)34)9-3-8-31-10-12-35-13-11-31/h1-2,4-7,15-16,21H,3,8-14H2,(H,33,34)/t21-/m0/s1
InChIKeyLHIDPTVZPOBMIT-NRFANRHFSA-N
XLogP5.35
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid?
The IUPAC name of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid (CID 67542578) is [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid.
What is the SMILES notation for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid?
The canonical SMILES for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid is O=C(O)N(CCCN1CCOCC1)c1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid?
The InChIKey is LHIDPTVZPOBMIT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c27-22-7-6-17(15-23(22)28)21-14-18-16-29-25(30-24(18)20-5-2-1-4-19(20)21)32(26(33)34)9-3-8-31-10-12-35-13-11-31/h1-2,4-7,15-16,21H,3,8-14H2,(H,33,34)/t21-/m0/s1.
What are the key properties of [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid?
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid has a molecular weight of 513.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid is sourced from PubChem (CID 67542578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).