1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone

C29H32N6O3 — CID 129165891

IUPAC1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)CC1
InChIInChI=1S/C29H32N6O3/c1-19-27(20(2)38-32-19)23-9-10-25-24(17-23)28(31-29(30-25)34-13-11-33(12-14-34)21(3)36)35-15-16-37-18-26(35)22-7-5-4-6-8-22/h4-10,17,26H,11-16,18H2,1-3H3/t26-/m1/s1
InChIKeyUUPNINGKEUXPAN-AREMUKBSSA-N
MW512.61 g/mol
LogP4.15
Rot. Bonds4

About 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone (PubChem CID 129165891) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone
PubChem CID129165891
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)CC1
InChIInChI=1S/C29H32N6O3/c1-19-27(20(2)38-32-19)23-9-10-25-24(17-23)28(31-29(30-25)34-13-11-33(12-14-34)21(3)36)35-15-16-37-18-26(35)22-7-5-4-6-8-22/h4-10,17,26H,11-16,18H2,1-3H3/t26-/m1/s1
InChIKeyUUPNINGKEUXPAN-AREMUKBSSA-N
XLogP4.15
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone (CID 129165891) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)CC1.
What is the InChIKey of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is UUPNINGKEUXPAN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-27(20(2)38-32-19)23-9-10-25-24(17-23)28(31-29(30-25)34-13-11-33(12-14-34)21(3)36)35-15-16-37-18-26(35)22-7-5-4-6-8-22/h4-10,17,26H,11-16,18H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone?
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 512.61 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129165891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).