1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one

C27H30N6O3 — CID 118938651

IUPAC1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)C(C)C)CC3)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
InChIKeyOZALPVLVYBXRKE-JOCHJYFZSA-N
MW486.58 g/mol
LogP3.99
Rot. Bonds4

About 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 118938651) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID118938651
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)C(C)C)CC3)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1
InChIKeyOZALPVLVYBXRKE-JOCHJYFZSA-N
XLogP3.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]ethanone
CID 148807225
N-[1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 166595553
N-[1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 166595642
N-[(3R)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]acetamide
CID 86299234
N-[1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-yl]ethanesulfonamide
CID 118938658
N-[(3R)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]cyclobutanecarboxamide
CID 90409148
N-[1-[1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-yl]cyclobutyl]formamide
CID 155384712
1-[3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-1-yl]ethanone
CID 90410728
1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
CID 90438020
1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol
CID 86299119
(11R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-2-pyrrolidin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 138374595
N-[(3R)-3-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-yl]propanamide
CID 90426284

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 118938651) is 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one is Cc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)C(C)C)CC3)n3c2c1OC[C@@H]3c1ccccn1.
What is the InChIKey of 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is OZALPVLVYBXRKE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-16(2)26(34)31-11-13-32(14-12-31)27-29-21-9-8-19(23-17(3)30-36-18(23)4)25-24(21)33(27)22(15-35-25)20-7-5-6-10-28-20/h5-10,16,22H,11-15H2,1-4H3/t22-/m1/s1.
What are the key properties of 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 486.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118938651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).