(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide

C25H36N6O2 — CID 71221440

IUPAC(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)N2[C@H]3CC(C[C@@H](C)C3)C[C@@H]2C)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H36N6O2/c1-14(2)22(23(26)32)30-24-19-7-5-6-8-20(19)28-21(29-24)13-27-25(33)31-16(4)11-17-9-15(3)10-18(31)12-17/h5-8,14-18,22H,9-13H2,1-4H3,(H2,26,32)(H,27,33)(H,28,29,30)/t15-,16+,17?,18-,22+/m1/s1
InChIKeyJSQVZIHLJKFYQM-BKEIEOHUSA-N
MW452.60 g/mol
LogP3.66
Rot. Bonds6

About (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide

(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide (PubChem CID 71221440) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
PubChem CID71221440
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)N2[C@H]3CC(C[C@@H](C)C3)C[C@@H]2C)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H36N6O2/c1-14(2)22(23(26)32)30-24-19-7-5-6-8-20(19)28-21(29-24)13-27-25(33)31-16(4)11-17-9-15(3)10-18(31)12-17/h5-8,14-18,22H,9-13H2,1-4H3,(H2,26,32)(H,27,33)(H,28,29,30)/t15-,16+,17?,18-,22+/m1/s1
InChIKeyJSQVZIHLJKFYQM-BKEIEOHUSA-N
XLogP3.66
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide?
The IUPAC name of (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide (CID 71221440) is (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide.
What is the SMILES notation for (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide?
The canonical SMILES for (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide is CC(C)[C@H](Nc1nc(CNC(=O)N2[C@H]3CC(C[C@@H](C)C3)C[C@@H]2C)nc2ccccc12)C(N)=O.
What is the InChIKey of (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide?
The InChIKey is JSQVZIHLJKFYQM-BKEIEOHUSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-14(2)22(23(26)32)30-24-19-7-5-6-8-20(19)28-21(29-24)13-27-25(33)31-16(4)11-17-9-15(3)10-18(31)12-17/h5-8,14-18,22H,9-13H2,1-4H3,(H2,26,32)(H,27,33)(H,28,29,30)/t15-,16+,17?,18-,22+/m1/s1.
What are the key properties of (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide?
(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide is sourced from PubChem (CID 71221440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).