4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide

C33H36N6O5 — CID 171345739

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)ccc1Nc1nn(C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H36N6O5/c1-39-17-24(32(41)37-33-14-18-8-19(15-33)10-20(9-18)16-33)31(38-39)36-25-5-4-21(11-29(25)43-3)44-27-6-7-35-26-13-28(42-2)23(30(34)40)12-22(26)27/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyBCBXSLRXJYDVJT-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.32
Rot. Bonds9

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 171345739) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID171345739
Molecular FormulaC33H36N6O5
Molecular Weight596.69 g/mol
Exact Mass596.27
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)ccc1Nc1nn(C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H36N6O5/c1-39-17-24(32(41)37-33-14-18-8-19(15-33)10-20(9-18)16-33)31(38-39)36-25-5-4-21(11-29(25)43-3)44-27-6-7-35-26-13-28(42-2)23(30(34)40)12-22(26)27/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyBCBXSLRXJYDVJT-UHFFFAOYSA-N
XLogP5.32
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide (CID 171345739) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)ccc1Nc1nn(C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is BCBXSLRXJYDVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-39-17-24(32(41)37-33-14-18-8-19(15-33)10-20(9-18)16-33)31(38-39)36-25-5-4-21(11-29(25)43-3)44-27-6-7-35-26-13-28(42-2)23(30(34)40)12-22(26)27/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H2,34,40)(H,36,38)(H,37,41).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 596.69 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-3-methoxyphenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 171345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).