trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide

About trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 135907141) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID	135907141
Molecular Formula	C20H25N3O2
Molecular Weight	339.44 g/mol
Exact Mass	339.19
IUPAC Name	trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
SMILES	CC(C)=C[C@@H]1[C@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)C1(C)C
InChI	InChI=1S/C20H25N3O2/c1-12(2)10-14-17(20(14,3)4)19(25)23(5)11-16-21-15-9-7-6-8-13(15)18(24)22-16/h6-10,14,17H,11H2,1-5H3,(H,21,22,24)/t14-,17-/m1/s1
InChIKey	MLFJUJLOSFVOFI-RHSMWYFYSA-N
XLogP	3.12
TPSA	66.06 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide (CID 135907141) is trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)C1(C)C.

What is the InChIKey of trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide?

The InChIKey is MLFJUJLOSFVOFI-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-12(2)10-14-17(20(14,3)4)19(25)23(5)11-16-21-15-9-7-6-8-13(15)18(24)22-16/h6-10,14,17H,11H2,1-5H3,(H,21,22,24)/t14-,17-/m1/s1.

What are the key properties of trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide?

trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135907141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).