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

C23H23N5O3 — CID 90409565

IUPAC(3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol
SMILESCc1noc(C)c1-c1ccc2nc(N3CC[C@H](O)C3)n3c2c1OC[C@@H]3c1cccnc1
InChIInChI=1S/C23H23N5O3/c1-13-20(14(2)31-26-13)17-5-6-18-21-22(17)30-12-19(15-4-3-8-24-10-15)28(21)23(25-18)27-9-7-16(29)11-27/h3-6,8,10,16,19,29H,7,9,11-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyZDSYNVSABAYEKF-QFBILLFUSA-N
MW417.47 g/mol
LogP3.26
Rot. Bonds3

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

(3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol (PubChem CID 90409565) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol
PubChem CID90409565
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol
SMILESCc1noc(C)c1-c1ccc2nc(N3CC[C@H](O)C3)n3c2c1OC[C@@H]3c1cccnc1
InChIInChI=1S/C23H23N5O3/c1-13-20(14(2)31-26-13)17-5-6-18-21-22(17)30-12-19(15-4-3-8-24-10-15)28(21)23(25-18)27-9-7-16(29)11-27/h3-6,8,10,16,19,29H,7,9,11-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyZDSYNVSABAYEKF-QFBILLFUSA-N
XLogP3.26
TPSA89.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol
CID 123885846
1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
CID 86299223
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
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
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
2-chloro-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-tetraene
CID 90410174
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-[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
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
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol (CID 90409565) is (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol is Cc1noc(C)c1-c1ccc2nc(N3CC[C@H](O)C3)n3c2c1OC[C@@H]3c1cccnc1.
What is the InChIKey of (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol?
The InChIKey is ZDSYNVSABAYEKF-QFBILLFUSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-20(14(2)31-26-13)17-5-6-18-21-22(17)30-12-19(15-4-3-8-24-10-15)28(21)23(25-18)27-9-7-16(29)11-27/h3-6,8,10,16,19,29H,7,9,11-12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol?
(3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol has a molecular weight of 417.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 90409565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).