1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone

C28H29ClN4O — CID 10600539

IUPAC1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCCNc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C28H29ClN4O/c1-2-31-24-17-22-4-3-21-16-23(29)5-6-25(21)27(28(22)32-18-24)20-9-13-33(14-10-20)26(34)15-19-7-11-30-12-8-19/h5-8,11-12,16-18,31H,2-4,9-10,13-15H2,1H3
InChIKeyTXMDQAGJUQGYMZ-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.33
Rot. Bonds4

About 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone

1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 10600539) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID10600539
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC Name1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone
SMILESCCNc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C28H29ClN4O/c1-2-31-24-17-22-4-3-21-16-23(29)5-6-25(21)27(28(22)32-18-24)20-9-13-33(14-10-20)26(34)15-19-7-11-30-12-8-19/h5-8,11-12,16-18,31H,2-4,9-10,13-15H2,1H3
InChIKeyTXMDQAGJUQGYMZ-UHFFFAOYSA-N
XLogP5.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone (CID 10600539) is 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone is CCNc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is TXMDQAGJUQGYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-2-31-24-17-22-4-3-21-16-23(29)5-6-25(21)27(28(22)32-18-24)20-9-13-33(14-10-20)26(34)15-19-7-11-30-12-8-19/h5-8,11-12,16-18,31H,2-4,9-10,13-15H2,1H3.
What are the key properties of 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone?
1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 473.02 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[13-chloro-6-(ethylamino)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 10600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).