tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C49H58ClFN10O7 — CID 167206441

IUPACtert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)ccc2C1=O
InChIInChI=1S/C49H58ClFN10O7/c1-48(2,3)68-40(62)12-11-38(44(53)63)61-28-32-25-34(8-10-35(32)46(61)65)67-23-6-4-5-22-66-24-21-58-29-49(30-58)14-18-59(19-15-49)47-57-41(42-43(52)55-17-20-60(42)47)36-9-7-31(26-37(36)51)45(64)56-39-27-33(50)13-16-54-39/h7-10,13,16-17,20,25-27,38H,4-6,11-12,14-15,18-19,21-24,28-30H2,1-3H3,(H2,52,55)(H2,53,63)(H,54,56,64)
InChIKeyKLUHFFBMOPTHCU-UHFFFAOYSA-N
MW953.52 g/mol
LogP6.52
Rot. Bonds19

About tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 167206441) has the molecular formula C49H58ClFN10O7 and a molecular weight of 953.52 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID167206441
Molecular FormulaC49H58ClFN10O7
Molecular Weight953.52 g/mol
Exact Mass952.42
IUPAC Nametert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)ccc2C1=O
InChIInChI=1S/C49H58ClFN10O7/c1-48(2,3)68-40(62)12-11-38(44(53)63)61-28-32-25-34(8-10-35(32)46(61)65)67-23-6-4-5-22-66-24-21-58-29-49(30-58)14-18-59(19-15-49)47-57-41(42-43(52)55-17-20-60(42)47)36-9-7-31(26-37(36)51)45(64)56-39-27-33(50)13-16-54-39/h7-10,13,16-17,20,25-27,38H,4-6,11-12,14-15,18-19,21-24,28-30H2,1-3H3,(H2,52,55)(H2,53,63)(H,54,56,64)
InChIKeyKLUHFFBMOPTHCU-UHFFFAOYSA-N
XLogP6.52
TPSA212.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.52
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 167206441) is tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(OCCCCCOCCN3CC4(CCN(c5nc(-c6ccc(C(=O)Nc7cc(Cl)ccn7)cc6F)c6c(N)nccn56)CC4)C3)ccc2C1=O.
What is the InChIKey of tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is KLUHFFBMOPTHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClFN10O7/c1-48(2,3)68-40(62)12-11-38(44(53)63)61-28-32-25-34(8-10-35(32)46(61)65)67-23-6-4-5-22-66-24-21-58-29-49(30-58)14-18-59(19-15-49)47-57-41(42-43(52)55-17-20-60(42)47)36-9-7-31(26-37(36)51)45(64)56-39-27-33(50)13-16-54-39/h7-10,13,16-17,20,25-27,38H,4-6,11-12,14-15,18-19,21-24,28-30H2,1-3H3,(H2,52,55)(H2,53,63)(H,54,56,64).
What are the key properties of tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 953.52 g/mol, XLogP of 6.52, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[5-[2-[7-[8-amino-1-[4-[(4-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-2,7-diazaspiro[3.5]nonan-2-yl]ethoxy]pentoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 167206441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).