(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C26H22N6O2 — CID 142612462

IUPAC(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCc1ccnnc1-c1ccc(-c2ccc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1
InChIInChI=1S/C26H22N6O2/c1-16-10-11-29-31-25(16)18-4-2-17(3-5-18)19-6-8-23(27-13-19)30-20-12-22-26(28-14-20)34-15-21-7-9-24(33)32(21)22/h2-6,8,10-14,21H,7,9,15H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyVNMQZVUPOFKXKD-NRFANRHFSA-N
MW450.50 g/mol
LogP4.54
Rot. Bonds4

About (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 142612462) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID142612462
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESCc1ccnnc1-c1ccc(-c2ccc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1
InChIInChI=1S/C26H22N6O2/c1-16-10-11-29-31-25(16)18-4-2-17(3-5-18)19-6-8-23(27-13-19)30-20-12-22-26(28-14-20)34-15-21-7-9-24(33)32(21)22/h2-6,8,10-14,21H,7,9,15H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyVNMQZVUPOFKXKD-NRFANRHFSA-N
XLogP4.54
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 142612462) is (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.
What is the SMILES notation for (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is Cc1ccnnc1-c1ccc(-c2ccc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1.
What is the InChIKey of (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is VNMQZVUPOFKXKD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-10-11-29-31-25(16)18-4-2-17(3-5-18)19-6-8-23(27-13-19)30-20-12-22-26(28-14-20)34-15-21-7-9-24(33)32(21)22/h2-6,8,10-14,21H,7,9,15H2,1H3,(H,27,30)/t21-/m0/s1.
What are the key properties of (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 450.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[5-[4-(4-methylpyridazin-3-yl)phenyl]-2-pyridinyl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 142612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).