methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate

C35H46N6O3 — CID 139425458

IUPACmethyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46N6O3/c1-23(2)39-8-10-40(11-9-39)32-5-4-27(21-37-32)28-15-29(34(43)44-3)30-22-38-41(31(30)16-28)7-6-36-33(42)20-35-17-24-12-25(18-35)14-26(13-24)19-35/h4-5,15-16,21-26H,6-14,17-20H2,1-3H3,(H,36,42)
InChIKeySDJKTOZURYHLOY-UHFFFAOYSA-N
MW598.79 g/mol
LogP5.14
Rot. Bonds9

About methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate

methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate (PubChem CID 139425458) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate
PubChem CID139425458
Molecular FormulaC35H46N6O3
Molecular Weight598.79 g/mol
Exact Mass598.36
IUPAC Namemethyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H46N6O3/c1-23(2)39-8-10-40(11-9-39)32-5-4-27(21-37-32)28-15-29(34(43)44-3)30-22-38-41(31(30)16-28)7-6-36-33(42)20-35-17-24-12-25(18-35)14-26(13-24)19-35/h4-5,15-16,21-26H,6-14,17-20H2,1-3H3,(H,36,42)
InChIKeySDJKTOZURYHLOY-UHFFFAOYSA-N
XLogP5.14
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate (CID 139425458) is methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate is COC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2CCNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate?
The InChIKey is SDJKTOZURYHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O3/c1-23(2)39-8-10-40(11-9-39)32-5-4-27(21-37-32)28-15-29(34(43)44-3)30-22-38-41(31(30)16-28)7-6-36-33(42)20-35-17-24-12-25(18-35)14-26(13-24)19-35/h4-5,15-16,21-26H,6-14,17-20H2,1-3H3,(H,36,42).
What are the key properties of methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate?
methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-6-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]indazole-4-carboxylate is sourced from PubChem (CID 139425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).