tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate

C45H64N6O6 — CID 90202852

IUPACtert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(CCCN)CCCN(C)C)cc1C(C)C
InChIInChI=1S/C45H64N6O6/c1-28(2)34-26-31(42(53)50(19-11-17-46)20-12-18-49(6)7)15-16-36(34)51-37(40-38(55-8)13-10-14-39(40)56-9)27-35(48-51)41(52)47-45(43(54)57-44(3,4)5)32-22-29-21-30(24-32)25-33(45)23-29/h10,13-16,26-30,32-33H,11-12,17-25,46H2,1-9H3,(H,47,52)
InChIKeyLAKVHKRZQAJYQS-UHFFFAOYSA-N
MW785.04 g/mol
LogP6.69
Rot. Bonds16

About tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate

tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate (PubChem CID 90202852) has the molecular formula C45H64N6O6 and a molecular weight of 785.04 g/mol. Its IUPAC name is tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
PubChem CID90202852
Molecular FormulaC45H64N6O6
Molecular Weight785.04 g/mol
Exact Mass784.49
IUPAC Nametert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(CCCN)CCCN(C)C)cc1C(C)C
InChIInChI=1S/C45H64N6O6/c1-28(2)34-26-31(42(53)50(19-11-17-46)20-12-18-49(6)7)15-16-36(34)51-37(40-38(55-8)13-10-14-39(40)56-9)27-35(48-51)41(52)47-45(43(54)57-44(3,4)5)32-22-29-21-30(24-32)25-33(45)23-29/h10,13-16,26-30,32-33H,11-12,17-25,46H2,1-9H3,(H,47,52)
InChIKeyLAKVHKRZQAJYQS-UHFFFAOYSA-N
XLogP6.69
TPSA141.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate (CID 90202852) is tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)OC(C)(C)C)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(CCCN)CCCN(C)C)cc1C(C)C.
What is the InChIKey of tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
The InChIKey is LAKVHKRZQAJYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N6O6/c1-28(2)34-26-31(42(53)50(19-11-17-46)20-12-18-49(6)7)15-16-36(34)51-37(40-38(55-8)13-10-14-39(40)56-9)27-35(48-51)41(52)47-45(43(54)57-44(3,4)5)32-22-29-21-30(24-32)25-33(45)23-29/h10,13-16,26-30,32-33H,11-12,17-25,46H2,1-9H3,(H,47,52).
What are the key properties of tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate?
tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate has a molecular weight of 785.04 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[4-[3-aminopropyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 90202852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).