3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile

C25H29N5O3 — CID 171646541

IUPAC3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C25H29N5O3/c26-14-18-11-12-27-29-25(18)28-21-5-3-13-30-22(21)15-32-19-9-7-17(8-10-19)20-4-1-2-6-23(20)33-16-24(30)31/h1-2,4,6,11-12,17,19,21-22H,3,5,7-10,13,15-16H2,(H,28,29)/t17?,19?,21-,22-/m0/s1
InChIKeyGQGJLKYRAYYZBP-SUOYUTEQSA-N
MW447.54 g/mol
LogP3.26
Rot. Bonds2

About 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile

3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile (PubChem CID 171646541) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile
PubChem CID171646541
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C25H29N5O3/c26-14-18-11-12-27-29-25(18)28-21-5-3-13-30-22(21)15-32-19-9-7-17(8-10-19)20-4-1-2-6-23(20)33-16-24(30)31/h1-2,4,6,11-12,17,19,21-22H,3,5,7-10,13,15-16H2,(H,28,29)/t17?,19?,21-,22-/m0/s1
InChIKeyGQGJLKYRAYYZBP-SUOYUTEQSA-N
XLogP3.26
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile (CID 171646541) is 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile is N#Cc1ccnnc1N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile?
The InChIKey is GQGJLKYRAYYZBP-SUOYUTEQSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-14-18-11-12-27-29-25(18)28-21-5-3-13-30-22(21)15-32-19-9-7-17(8-10-19)20-4-1-2-6-23(20)33-16-24(30)31/h1-2,4,6,11-12,17,19,21-22H,3,5,7-10,13,15-16H2,(H,28,29)/t17?,19?,21-,22-/m0/s1.
What are the key properties of 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile?
3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile is sourced from PubChem (CID 171646541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).