5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid

C33H32N6O5 — CID 56619654

IUPAC5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid
SMILESCN(C)CC/N=C(\N)c1cc(C(=O)O)c2c3ccc4c5c(ccc(c6ccc(C(=O)NCCN(C)C)c1c62)c53)C(=O)NC4=O
InChIInChI=1S/C33H32N6O5/c1-38(2)13-11-35-29(34)22-15-23(33(43)44)25-18-7-10-21-26-20(31(41)37-32(21)42)9-5-16(24(18)26)17-6-8-19(27(22)28(17)25)30(40)36-12-14-39(3)4/h5-10,15H,11-14H2,1-4H3,(H2,34,35)(H,36,40)(H,43,44)(H,37,41,42)
InChIKeyAJXNQSNEYOKQLA-UHFFFAOYSA-N
MW592.66 g/mol
LogP2.88
Rot. Bonds9

About 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid

5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid (PubChem CID 56619654) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid.

Molecular Properties

Compound Name5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid
PubChem CID56619654
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Name5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid
SMILESCN(C)CC/N=C(\N)c1cc(C(=O)O)c2c3ccc4c5c(ccc(c6ccc(C(=O)NCCN(C)C)c1c62)c53)C(=O)NC4=O
InChIInChI=1S/C33H32N6O5/c1-38(2)13-11-35-29(34)22-15-23(33(43)44)25-18-7-10-21-26-20(31(41)37-32(21)42)9-5-16(24(18)26)17-6-8-19(27(22)28(17)25)30(40)36-12-14-39(3)4/h5-10,15H,11-14H2,1-4H3,(H2,34,35)(H,36,40)(H,43,44)(H,37,41,42)
InChIKeyAJXNQSNEYOKQLA-UHFFFAOYSA-N
XLogP2.88
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid?
The IUPAC name of 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid (CID 56619654) is 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid.
What is the SMILES notation for 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid?
The canonical SMILES for 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid is CN(C)CC/N=C(\N)c1cc(C(=O)O)c2c3ccc4c5c(ccc(c6ccc(C(=O)NCCN(C)C)c1c62)c53)C(=O)NC4=O.
What is the InChIKey of 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid?
The InChIKey is AJXNQSNEYOKQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-38(2)13-11-35-29(34)22-15-23(33(43)44)25-18-7-10-21-26-20(31(41)37-32(21)42)9-5-16(24(18)26)17-6-8-19(27(22)28(17)25)30(40)36-12-14-39(3)4/h5-10,15H,11-14H2,1-4H3,(H2,34,35)(H,36,40)(H,43,44)(H,37,41,42).
What are the key properties of 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid?
5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N'-[2-(dimethylamino)ethyl]carbamimidoyl]-7-[2-(dimethylamino)ethylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-3-carboxylic acid is sourced from PubChem (CID 56619654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).