molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate

C26H34N4O2 — CID 157251616

IUPACmolecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3ccccc3C)nc2c1.[H][H]
InChIInChI=1S/C26H32N4O2.H2/c1-17(2)32-26(31)27-15-20-9-7-13-30(16-20)25-22-12-11-18(3)14-23(22)28-24(29-25)21-10-6-5-8-19(21)4;/h5-6,8,10-12,14,17,20H,7,9,13,15-16H2,1-4H3,(H,27,31);1H/t20-;/m0./s1
InChIKeyAWKIMIWBFUBBRP-BDQAORGHSA-N
MW434.58 g/mol
LogP5.51
Rot. Bonds5

About molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate

molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 157251616) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemolecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
PubChem CID157251616
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Namemolecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3ccccc3C)nc2c1.[H][H]
InChIInChI=1S/C26H32N4O2.H2/c1-17(2)32-26(31)27-15-20-9-7-13-30(16-20)25-22-12-11-18(3)14-23(22)28-24(29-25)21-10-6-5-8-19(21)4;/h5-6,8,10-12,14,17,20H,7,9,13,15-16H2,1-4H3,(H,27,31);1H/t20-;/m0./s1
InChIKeyAWKIMIWBFUBBRP-BDQAORGHSA-N
XLogP5.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate (CID 157251616) is molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate is Cc1ccc2c(N3CCC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3ccccc3C)nc2c1.[H][H].
What is the InChIKey of molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is AWKIMIWBFUBBRP-BDQAORGHSA-N. The full InChI is InChI=1S/C26H32N4O2.H2/c1-17(2)32-26(31)27-15-20-9-7-13-30(16-20)25-22-12-11-18(3)14-23(22)28-24(29-25)21-10-6-5-8-19(21)4;/h5-6,8,10-12,14,17,20H,7,9,13,15-16H2,1-4H3,(H,27,31);1H/t20-;/m0./s1.
What are the key properties of molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 157251616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).