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

C20H24N4O3 — CID 158031051

IUPACN-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(CCNC(C)=O)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C20H24N4O3/c1-11-14-7-6-13-18(20(14,3)10-15(21-4)17(11)26)23-16(24-19(13)27-5)8-9-22-12(2)25/h10-11,14H,6-9H2,1-3,5H3,(H,22,25)/t11-,14-,20-/m1/s1
InChIKeyAABNVYGTBNNTCM-QRVQBPJGSA-N
MW368.44 g/mol
LogP2.01
Rot. Bonds4

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

N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide (PubChem CID 158031051) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide
PubChem CID158031051
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(CCNC(C)=O)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C20H24N4O3/c1-11-14-7-6-13-18(20(14,3)10-15(21-4)17(11)26)23-16(24-19(13)27-5)8-9-22-12(2)25/h10-11,14H,6-9H2,1-3,5H3,(H,22,25)/t11-,14-,20-/m1/s1
InChIKeyAABNVYGTBNNTCM-QRVQBPJGSA-N
XLogP2.01
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide (CID 158031051) is N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide is [C-]#[N+]C1=C[C@@]2(C)c3nc(CCNC(C)=O)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide?
The InChIKey is AABNVYGTBNNTCM-QRVQBPJGSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-11-14-7-6-13-18(20(14,3)10-15(21-4)17(11)26)23-16(24-19(13)27-5)8-9-22-12(2)25/h10-11,14H,6-9H2,1-3,5H3,(H,22,25)/t11-,14-,20-/m1/s1.
What are the key properties of N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide?
N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide has a molecular weight of 368.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 158031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).