N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide

C24H29N9O4 — CID 58514434

IUPACN-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](NC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C24H29N9O4/c1-15(34)29-21(30-23(25)36)22(35)31-11-8-16-4-2-6-19(18(16)12-31)37-13-17-5-3-10-32(17)20-7-9-26-24-27-14-28-33(20)24/h2,4,6-7,9,14,17,21H,3,5,8,10-13H2,1H3,(H,29,34)(H3,25,30,36)/t17-,21+/m1/s1
InChIKeyYLDZVGKXOAWDMZ-UTKZUKDTSA-N
MW507.56 g/mol
LogP0.19
Rot. Bonds7

About N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide

N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide (PubChem CID 58514434) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
PubChem CID58514434
Molecular FormulaC24H29N9O4
Molecular Weight507.56 g/mol
Exact Mass507.23
IUPAC NameN-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
SMILESCC(=O)N[C@@H](NC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1
InChIInChI=1S/C24H29N9O4/c1-15(34)29-21(30-23(25)36)22(35)31-11-8-16-4-2-6-19(18(16)12-31)37-13-17-5-3-10-32(17)20-7-9-26-24-27-14-28-33(20)24/h2,4,6-7,9,14,17,21H,3,5,8,10-13H2,1H3,(H,29,34)(H3,25,30,36)/t17-,21+/m1/s1
InChIKeyYLDZVGKXOAWDMZ-UTKZUKDTSA-N
XLogP0.19
TPSA160.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide (CID 58514434) is N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide is CC(=O)N[C@@H](NC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ccnc4ncnn34)c2C1.
What is the InChIKey of N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide?
The InChIKey is YLDZVGKXOAWDMZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H29N9O4/c1-15(34)29-21(30-23(25)36)22(35)31-11-8-16-4-2-6-19(18(16)12-31)37-13-17-5-3-10-32(17)20-7-9-26-24-27-14-28-33(20)24/h2,4,6-7,9,14,17,21H,3,5,8,10-13H2,1H3,(H,29,34)(H3,25,30,36)/t17-,21+/m1/s1.
What are the key properties of N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide?
N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide has a molecular weight of 507.56 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 58514434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).