N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide

C22H25Cl2N3O3 — CID 155065806

IUPACN-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2n[nH]c3c2CC[C@H](c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1
InChIInChI=1S/C22H25Cl2N3O3/c1-4-17(28)25-11-22(7-8-22)21-13-6-5-12(9-14(13)26-27-21)18-19(23)15(29-2)10-16(30-3)20(18)24/h4,10,12H,1,5-9,11H2,2-3H3,(H,25,28)(H,26,27)/t12-/m0/s1
InChIKeyKLHHUZBUORRAFP-LBPRGKRZSA-N
MW450.37 g/mol
LogP4.34
Rot. Bonds7

About N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide

N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide (PubChem CID 155065806) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide
PubChem CID155065806
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC NameN-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2n[nH]c3c2CC[C@H](c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1
InChIInChI=1S/C22H25Cl2N3O3/c1-4-17(28)25-11-22(7-8-22)21-13-6-5-12(9-14(13)26-27-21)18-19(23)15(29-2)10-16(30-3)20(18)24/h4,10,12H,1,5-9,11H2,2-3H3,(H,25,28)(H,26,27)/t12-/m0/s1
InChIKeyKLHHUZBUORRAFP-LBPRGKRZSA-N
XLogP4.34
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide (CID 155065806) is N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide is C=CC(=O)NCC1(c2n[nH]c3c2CC[C@H](c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1.
What is the InChIKey of N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide?
The InChIKey is KLHHUZBUORRAFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-4-17(28)25-11-22(7-8-22)21-13-6-5-12(9-14(13)26-27-21)18-19(23)15(29-2)10-16(30-3)20(18)24/h4,10,12H,1,5-9,11H2,2-3H3,(H,25,28)(H,26,27)/t12-/m0/s1.
What are the key properties of N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide?
N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide has a molecular weight of 450.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]cyclopropyl]methyl]prop-2-enamide is sourced from PubChem (CID 155065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).