2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid

C25H29N5O6S — CID 89115611

IUPAC2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
SMILESO=COCN1CCN(COC=O)CC(Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1
InChIInChI=1S/C25H29N5O6S/c31-18-35-16-28-8-9-29(17-36-19-32)13-24(10-20-4-6-21(7-5-20)26-15-37)30(14-25(33)34)12-23-3-1-2-22(11-28)27-23/h1-7,18-19,24H,8-14,16-17H2,(H,33,34)
InChIKeyVRIZKNJLZZHUDO-UHFFFAOYSA-N
MW527.60 g/mol
LogP1.69
Rot. Bonds11

About 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid

2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid (PubChem CID 89115611) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
PubChem CID89115611
Molecular FormulaC25H29N5O6S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid
SMILESO=COCN1CCN(COC=O)CC(Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1
InChIInChI=1S/C25H29N5O6S/c31-18-35-16-28-8-9-29(17-36-19-32)13-24(10-20-4-6-21(7-5-20)26-15-37)30(14-25(33)34)12-23-3-1-2-22(11-28)27-23/h1-7,18-19,24H,8-14,16-17H2,(H,33,34)
InChIKeyVRIZKNJLZZHUDO-UHFFFAOYSA-N
XLogP1.69
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The IUPAC name of 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid (CID 89115611) is 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid.
What is the SMILES notation for 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The canonical SMILES for 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid is O=COCN1CCN(COC=O)CC(Cc2ccc(N=C=S)cc2)N(CC(=O)O)Cc2cccc(n2)C1.
What is the InChIKey of 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
The InChIKey is VRIZKNJLZZHUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S/c31-18-35-16-28-8-9-29(17-36-19-32)13-24(10-20-4-6-21(7-5-20)26-15-37)30(14-25(33)34)12-23-3-1-2-22(11-28)27-23/h1-7,18-19,24H,8-14,16-17H2,(H,33,34).
What are the key properties of 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid?
2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid has a molecular weight of 527.60 g/mol, XLogP of 1.69, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(formyloxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]acetic acid is sourced from PubChem (CID 89115611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).