(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C29H28N6O6 — CID 12050540

IUPAC(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESO=C1CNC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CN1
InChIInChI=1S/C29H28N6O6/c36-22-11-30-23(37)12-32-25(39)14-34-29(41)21(35-26(40)15-33-24(38)13-31-22)10-19-7-6-18-5-4-16-2-1-3-17-8-9-20(19)28(18)27(16)17/h1-9,21H,10-15H2,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,41)(H,35,40)/t21-/m1/s1
InChIKeyYPVZFEMXTHVCMX-OAQYLSRUSA-N
MW556.58 g/mol
LogP-0.79
Rot. Bonds2

About (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 12050540) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID12050540
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESO=C1CNC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CN1
InChIInChI=1S/C29H28N6O6/c36-22-11-30-23(37)12-32-25(39)14-34-29(41)21(35-26(40)15-33-24(38)13-31-22)10-19-7-6-18-5-4-16-2-1-3-17-8-9-20(19)28(18)27(16)17/h1-9,21H,10-15H2,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,41)(H,35,40)/t21-/m1/s1
InChIKeyYPVZFEMXTHVCMX-OAQYLSRUSA-N
XLogP-0.79
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 5-0.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 12050540) is (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is O=C1CNC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CN1.
What is the InChIKey of (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is YPVZFEMXTHVCMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28N6O6/c36-22-11-30-23(37)12-32-25(39)14-34-29(41)21(35-26(40)15-33-24(38)13-31-22)10-19-7-6-18-5-4-16-2-1-3-17-8-9-20(19)28(18)27(16)17/h1-9,21H,10-15H2,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,41)(H,35,40)/t21-/m1/s1.
What are the key properties of (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 556.58 g/mol, XLogP of -0.79, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 12050540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).