tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate

C30H40N6O5 — CID 138504502

IUPACtert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate
SMILESC[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C(=O)OC(C)(C)C)nc3)cc12)C1CCOCC1
InChIInChI=1S/C30H40N6O5/c1-19(20-11-15-39-16-12-20)33-26-23-17-21(7-9-24(23)34-35-27(26)28(31)37)22-8-10-25(32-18-22)40-14-6-13-36(5)29(38)41-30(2,3)4/h7-10,17-20H,6,11-16H2,1-5H3,(H2,31,37)(H,33,34)/t19-/m0/s1
InChIKeyURVCPVLQPPFOBF-IBGZPJMESA-N
MW564.69 g/mol
LogP4.65
Rot. Bonds10

About tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate (PubChem CID 138504502) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate
PubChem CID138504502
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Nametert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate
SMILESC[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C(=O)OC(C)(C)C)nc3)cc12)C1CCOCC1
InChIInChI=1S/C30H40N6O5/c1-19(20-11-15-39-16-12-20)33-26-23-17-21(7-9-24(23)34-35-27(26)28(31)37)22-8-10-25(32-18-22)40-14-6-13-36(5)29(38)41-30(2,3)4/h7-10,17-20H,6,11-16H2,1-5H3,(H2,31,37)(H,33,34)/t19-/m0/s1
InChIKeyURVCPVLQPPFOBF-IBGZPJMESA-N
XLogP4.65
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate (CID 138504502) is tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate is C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C(=O)OC(C)(C)C)nc3)cc12)C1CCOCC1.
What is the InChIKey of tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate?
The InChIKey is URVCPVLQPPFOBF-IBGZPJMESA-N. The full InChI is InChI=1S/C30H40N6O5/c1-19(20-11-15-39-16-12-20)33-26-23-17-21(7-9-24(23)34-35-27(26)28(31)37)22-8-10-25(32-18-22)40-14-6-13-36(5)29(38)41-30(2,3)4/h7-10,17-20H,6,11-16H2,1-5H3,(H2,31,37)(H,33,34)/t19-/m0/s1.
What are the key properties of tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate has a molecular weight of 564.69 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[3-carbamoyl-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]cinnolin-6-yl]-2-pyridinyl]oxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 138504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).