3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C27H25Cl2N7O5 — CID 130255846

IUPAC3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\CC(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C27H25Cl2N7O5/c28-18-10-16-13-36(25(38)20-11-15-4-3-6-31-24(15)41-20)9-5-17(16)22(29)21(18)23(37)34-19(26(39)40)12-32-27(33-14-30)35-7-1-2-8-35/h3-4,6,10-11,19H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40)
InChIKeyPWSGGZIOTXGYGK-UHFFFAOYSA-N
MW598.45 g/mol
LogP3.04
Rot. Bonds6

About 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 130255846) has the molecular formula C27H25Cl2N7O5 and a molecular weight of 598.45 g/mol. Its IUPAC name is 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID130255846
Molecular FormulaC27H25Cl2N7O5
Molecular Weight598.45 g/mol
Exact Mass597.13
IUPAC Name3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\CC(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C27H25Cl2N7O5/c28-18-10-16-13-36(25(38)20-11-15-4-3-6-31-24(15)41-20)9-5-17(16)22(29)21(18)23(37)34-19(26(39)40)12-32-27(33-14-30)35-7-1-2-8-35/h3-4,6,10-11,19H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40)
InChIKeyPWSGGZIOTXGYGK-UHFFFAOYSA-N
XLogP3.04
TPSA164.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 130255846) is 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is N#CN/C(=N\CC(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CCCC1.
What is the InChIKey of 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is PWSGGZIOTXGYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N7O5/c28-18-10-16-13-36(25(38)20-11-15-4-3-6-31-24(15)41-20)9-5-17(16)22(29)21(18)23(37)34-19(26(39)40)12-32-27(33-14-30)35-7-1-2-8-35/h3-4,6,10-11,19H,1-2,5,7-9,12-13H2,(H,32,33)(H,34,37)(H,39,40).
What are the key properties of 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 598.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 130255846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).