4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide

C28H36N6O3 — CID 138504490

IUPAC4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)C1CCOCC1
InChIInChI=1S/C28H36N6O3/c1-19(20-9-15-36-16-10-20)31-26-23-17-21(5-7-24(23)32-33-27(26)28(29)35)22-6-8-25(30-18-22)37-14-4-13-34-11-2-3-12-34/h5-8,17-20H,2-4,9-16H2,1H3,(H2,29,35)(H,31,32)/t19-/m0/s1
InChIKeyNYWJSGGRPKNQPE-IBGZPJMESA-N
MW504.64 g/mol
LogP3.88
Rot. Bonds10

About 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide

4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide (PubChem CID 138504490) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide
PubChem CID138504490
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)C1CCOCC1
InChIInChI=1S/C28H36N6O3/c1-19(20-9-15-36-16-10-20)31-26-23-17-21(5-7-24(23)32-33-27(26)28(29)35)22-6-8-25(30-18-22)37-14-4-13-34-11-2-3-12-34/h5-8,17-20H,2-4,9-16H2,1H3,(H2,29,35)(H,31,32)/t19-/m0/s1
InChIKeyNYWJSGGRPKNQPE-IBGZPJMESA-N
XLogP3.88
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide?
The IUPAC name of 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide (CID 138504490) is 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide is C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)C1CCOCC1.
What is the InChIKey of 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide?
The InChIKey is NYWJSGGRPKNQPE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19(20-9-15-36-16-10-20)31-26-23-17-21(5-7-24(23)32-33-27(26)28(29)35)22-6-8-25(30-18-22)37-14-4-13-34-11-2-3-12-34/h5-8,17-20H,2-4,9-16H2,1H3,(H2,29,35)(H,31,32)/t19-/m0/s1.
What are the key properties of 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide?
4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]cinnoline-3-carboxamide is sourced from PubChem (CID 138504490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).