[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride

C26H31ClN4O8 — CID 54607962

IUPAC[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C4CCCN4)C(=O)C2C31)C1CCCN1
InChIInChI=1S/C26H30N4O8.ClH/c31-21-17-11-5-6-12(18(17)22(32)29(21)9-37-25(35)13-3-1-7-27-13)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14-4-2-8-28-14;/h5-6,11-20,27-28H,1-4,7-10H2;1H
InChIKeyAOHGHVCAVNNRHY-UHFFFAOYSA-N
MW563.01 g/mol
LogP-0.82
Rot. Bonds6

About [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride

[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 54607962) has the molecular formula C26H31ClN4O8 and a molecular weight of 563.01 g/mol. Its IUPAC name is [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride
PubChem CID54607962
Molecular FormulaC26H31ClN4O8
Molecular Weight563.01 g/mol
Exact Mass562.18
IUPAC Name[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C4CCCN4)C(=O)C2C31)C1CCCN1
InChIInChI=1S/C26H30N4O8.ClH/c31-21-17-11-5-6-12(18(17)22(32)29(21)9-37-25(35)13-3-1-7-27-13)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14-4-2-8-28-14;/h5-6,11-20,27-28H,1-4,7-10H2;1H
InChIKeyAOHGHVCAVNNRHY-UHFFFAOYSA-N
XLogP-0.82
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride (CID 54607962) is [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride is Cl.O=C(OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C4CCCN4)C(=O)C2C31)C1CCCN1.
What is the InChIKey of [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is AOHGHVCAVNNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O8.ClH/c31-21-17-11-5-6-12(18(17)22(32)29(21)9-37-25(35)13-3-1-7-27-13)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14-4-2-8-28-14;/h5-6,11-20,27-28H,1-4,7-10H2;1H.
What are the key properties of [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride?
[4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 563.01 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6,11,13-tetraoxo-5-(pyrrolidine-2-carbonyloxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 54607962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).