3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide

C33H40ClN9O3 — CID 59334253

IUPAC3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CNC(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1
InChIInChI=1S/C33H40ClN9O3/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25/h4-11,14,31,37,41H,12-13,15-19H2,1-3H3,(H,40,44)(H4,35,36,39)
InChIKeyVWFRGWQVUORLSC-UHFFFAOYSA-N
MW646.20 g/mol
LogP3.51
Rot. Bonds7

About 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 59334253) has the molecular formula C33H40ClN9O3 and a molecular weight of 646.20 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID59334253
Molecular FormulaC33H40ClN9O3
Molecular Weight646.20 g/mol
Exact Mass645.29
IUPAC Name3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CNC(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1
InChIInChI=1S/C33H40ClN9O3/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25/h4-11,14,31,37,41H,12-13,15-19H2,1-3H3,(H,40,44)(H4,35,36,39)
InChIKeyVWFRGWQVUORLSC-UHFFFAOYSA-N
XLogP3.51
TPSA165.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.20
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide (CID 59334253) is 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide is CC(C)(C)c1ccc(OCCn2ccc3c(C(=O)N4CCC5(CC4)CNC(NC(=O)c4nc(Cl)c(N)nc4N)N5)cccc32)cc1.
What is the InChIKey of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is VWFRGWQVUORLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN9O3/c1-32(2,3)20-7-9-21(10-8-20)46-18-17-42-14-11-22-23(5-4-6-24(22)42)30(45)43-15-12-33(13-16-43)19-37-31(41-33)40-29(44)25-27(35)39-28(36)26(34)38-25/h4-11,14,31,37,41H,12-13,15-19H2,1-3H3,(H,40,44)(H4,35,36,39).
What are the key properties of 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 646.20 g/mol, XLogP of 3.51, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[1-[2-(4-tert-butylphenoxy)ethyl]indole-4-carbonyl]-1,3,8-triazaspiro[4.5]decan-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59334253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).