4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide

C34H40N6O4 — CID 178149300

IUPAC4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
SMILESC#C[C@@H]1CN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncc(OC)cc3C)cc2C(=O)NCC)c2ccc(C3CC3)cn2)CCN1
InChIInChI=1S/C34H40N6O4/c1-6-25-19-40(13-12-36-25)20-31(29-11-10-24(17-37-29)23-8-9-23)44-30-15-21(3)27(16-28(30)33(41)35-7-2)34(42)39-32-22(4)14-26(43-5)18-38-32/h1,10-11,14-18,23,25,31,36H,7-9,12-13,19-20H2,2-5H3,(H,35,41)(H,38,39,42)/t25-,31-/m1/s1
InChIKeyYDQNFBNKNLVXFO-OOWIMERYSA-N
MW596.73 g/mol
LogP4.01
Rot. Bonds11

About 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide (PubChem CID 178149300) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
PubChem CID178149300
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
SMILESC#C[C@@H]1CN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncc(OC)cc3C)cc2C(=O)NCC)c2ccc(C3CC3)cn2)CCN1
InChIInChI=1S/C34H40N6O4/c1-6-25-19-40(13-12-36-25)20-31(29-11-10-24(17-37-29)23-8-9-23)44-30-15-21(3)27(16-28(30)33(41)35-7-2)34(42)39-32-22(4)14-26(43-5)18-38-32/h1,10-11,14-18,23,25,31,36H,7-9,12-13,19-20H2,2-5H3,(H,35,41)(H,38,39,42)/t25-,31-/m1/s1
InChIKeyYDQNFBNKNLVXFO-OOWIMERYSA-N
XLogP4.01
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide (CID 178149300) is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide is C#C[C@@H]1CN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncc(OC)cc3C)cc2C(=O)NCC)c2ccc(C3CC3)cn2)CCN1.
What is the InChIKey of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide?
The InChIKey is YDQNFBNKNLVXFO-OOWIMERYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-6-25-19-40(13-12-36-25)20-31(29-11-10-24(17-37-29)23-8-9-23)44-30-15-21(3)27(16-28(30)33(41)35-7-2)34(42)39-32-22(4)14-26(43-5)18-38-32/h1,10-11,14-18,23,25,31,36H,7-9,12-13,19-20H2,2-5H3,(H,35,41)(H,38,39,42)/t25-,31-/m1/s1.
What are the key properties of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide?
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide has a molecular weight of 596.73 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 178149300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).