4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide

C39H33N5O2 — CID 153485588

IUPAC4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(C(=O)N(C)Cc5ccccc5)cc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C39H33N5O2/c1-24-31-19-18-30-34(26-14-16-27(17-15-26)38(46)44(4)23-25-10-6-5-7-11-25)42-37(29-20-21-41-32-13-9-8-12-28(29)32)43-36(30)39(31,2)22-33(40-3)35(24)45/h5-17,20-22,24,31H,18-19,23H2,1-2,4H3/t24-,31-,39-/m1/s1
InChIKeyIPFFEPDETCDCRO-MKHLZPEPSA-N
MW603.73 g/mol
LogP7.47
Rot. Bonds5

About 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide

4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide (PubChem CID 153485588) has the molecular formula C39H33N5O2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide
PubChem CID153485588
Molecular FormulaC39H33N5O2
Molecular Weight603.73 g/mol
Exact Mass603.26
IUPAC Name4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(C(=O)N(C)Cc5ccccc5)cc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C39H33N5O2/c1-24-31-19-18-30-34(26-14-16-27(17-15-26)38(46)44(4)23-25-10-6-5-7-11-25)42-37(29-20-21-41-32-13-9-8-12-28(29)32)43-36(30)39(31,2)22-33(40-3)35(24)45/h5-17,20-22,24,31H,18-19,23H2,1-2,4H3/t24-,31-,39-/m1/s1
InChIKeyIPFFEPDETCDCRO-MKHLZPEPSA-N
XLogP7.47
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide?
The IUPAC name of 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide (CID 153485588) is 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide.
What is the SMILES notation for 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide?
The canonical SMILES for 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(C(=O)N(C)Cc5ccccc5)cc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide?
The InChIKey is IPFFEPDETCDCRO-MKHLZPEPSA-N. The full InChI is InChI=1S/C39H33N5O2/c1-24-31-19-18-30-34(26-14-16-27(17-15-26)38(46)44(4)23-25-10-6-5-7-11-25)42-37(29-20-21-41-32-13-9-8-12-28(29)32)43-36(30)39(31,2)22-33(40-3)35(24)45/h5-17,20-22,24,31H,18-19,23H2,1-2,4H3/t24-,31-,39-/m1/s1.
What are the key properties of 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide?
4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide has a molecular weight of 603.73 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide is sourced from PubChem (CID 153485588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).