3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide

C35H38N4O5 — CID 122485962

IUPAC3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
SMILESC=CCN(CC=C)[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C35H38N4O5/c1-4-14-38(15-5-2)24(3)34(25-9-12-32-33(21-25)43-18-17-42-32)44-30-10-11-31-27(20-30)22-36-39(31)29-8-6-7-26(19-29)35(40)37-28-13-16-41-23-28/h4-12,19-22,24,28,34H,1-2,13-18,23H2,3H3,(H,37,40)/t24-,28+,34-/m0/s1
InChIKeyOGPALRMJTIOUJW-XHCVHVISSA-N
MW594.71 g/mol
LogP5.50
Rot. Bonds12

About 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide

3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide (PubChem CID 122485962) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
PubChem CID122485962
Molecular FormulaC35H38N4O5
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
SMILESC=CCN(CC=C)[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C35H38N4O5/c1-4-14-38(15-5-2)24(3)34(25-9-12-32-33(21-25)43-18-17-42-32)44-30-10-11-31-27(20-30)22-36-39(31)29-8-6-7-26(19-29)35(40)37-28-13-16-41-23-28/h4-12,19-22,24,28,34H,1-2,13-18,23H2,3H3,(H,37,40)/t24-,28+,34-/m0/s1
InChIKeyOGPALRMJTIOUJW-XHCVHVISSA-N
XLogP5.50
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide (CID 122485962) is 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide is C=CCN(CC=C)[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide?
The InChIKey is OGPALRMJTIOUJW-XHCVHVISSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-4-14-38(15-5-2)24(3)34(25-9-12-32-33(21-25)43-18-17-42-32)44-30-10-11-31-27(20-30)22-36-39(31)29-8-6-7-26(19-29)35(40)37-28-13-16-41-23-28/h4-12,19-22,24,28,34H,1-2,13-18,23H2,3H3,(H,37,40)/t24-,28+,34-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide?
3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide has a molecular weight of 594.71 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide is sourced from PubChem (CID 122485962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).