7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one

C27H34Cl2N4O — CID 130444206

IUPAC7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
SMILESCC(C1=C(Cl)CC(Cl)C=C1)n1ncc2ccc(C3=CCN(C(=O)CCCCCCN)CC3)cc21
InChIInChI=1S/C27H34Cl2N4O/c1-19(24-10-9-23(28)17-25(24)29)33-26-16-21(7-8-22(26)18-31-33)20-11-14-32(15-12-20)27(34)6-4-2-3-5-13-30/h7-11,16,18-19,23H,2-6,12-15,17,30H2,1H3
InChIKeySYBCFTXISNLZJO-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.18
Rot. Bonds9

About 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one

7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one (PubChem CID 130444206) has the molecular formula C27H34Cl2N4O and a molecular weight of 501.50 g/mol. Its IUPAC name is 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
PubChem CID130444206
Molecular FormulaC27H34Cl2N4O
Molecular Weight501.50 g/mol
Exact Mass500.21
IUPAC Name7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
SMILESCC(C1=C(Cl)CC(Cl)C=C1)n1ncc2ccc(C3=CCN(C(=O)CCCCCCN)CC3)cc21
InChIInChI=1S/C27H34Cl2N4O/c1-19(24-10-9-23(28)17-25(24)29)33-26-16-21(7-8-22(26)18-31-33)20-11-14-32(15-12-20)27(34)6-4-2-3-5-13-30/h7-11,16,18-19,23H,2-6,12-15,17,30H2,1H3
InChIKeySYBCFTXISNLZJO-UHFFFAOYSA-N
XLogP6.18
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one (CID 130444206) is 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one is CC(C1=C(Cl)CC(Cl)C=C1)n1ncc2ccc(C3=CCN(C(=O)CCCCCCN)CC3)cc21.
What is the InChIKey of 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The InChIKey is SYBCFTXISNLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O/c1-19(24-10-9-23(28)17-25(24)29)33-26-16-21(7-8-22(26)18-31-33)20-11-14-32(15-12-20)27(34)6-4-2-3-5-13-30/h7-11,16,18-19,23H,2-6,12-15,17,30H2,1H3.
What are the key properties of 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one has a molecular weight of 501.50 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-[1-[1-(2,4-dichlorocyclohexa-1,5-dien-1-yl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one is sourced from PubChem (CID 130444206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).