1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one

C28H29N5O2 — CID 171342386

IUPAC1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIInChI=1S/C28H29N5O2/c1-3-27(34)33-17-9-5-4-8-16-32-19-22(21-10-6-7-11-25(21)32)23-14-15-29-28(30-23)31-24-18-20(33)12-13-26(24)35-2/h3,6-7,10-15,18-19H,1,4-5,8-9,16-17H2,2H3,(H,29,30,31)
InChIKeyXJXDTLCWUFYVIB-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.94
Rot. Bonds2

About 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one

1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one (PubChem CID 171342386) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one
PubChem CID171342386
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIInChI=1S/C28H29N5O2/c1-3-27(34)33-17-9-5-4-8-16-32-19-22(21-10-6-7-11-25(21)32)23-14-15-29-28(30-23)31-24-18-20(33)12-13-26(24)35-2/h3,6-7,10-15,18-19H,1,4-5,8-9,16-17H2,2H3,(H,29,30,31)
InChIKeyXJXDTLCWUFYVIB-UHFFFAOYSA-N
XLogP5.94
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one?
The IUPAC name of 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one (CID 171342386) is 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one?
The canonical SMILES for 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one is C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC.
What is the InChIKey of 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one?
The InChIKey is XJXDTLCWUFYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-27(34)33-17-9-5-4-8-16-32-19-22(21-10-6-7-11-25(21)32)23-14-15-29-28(30-23)31-24-18-20(33)12-13-26(24)35-2/h3,6-7,10-15,18-19H,1,4-5,8-9,16-17H2,2H3,(H,29,30,31).
What are the key properties of 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one?
1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxy-5,7,13,20,29-pentazapentacyclo[18.6.1.12,6.18,12.021,26]nonacosa-1(27),2(29),3,5,8,10,12(28),21,23,25-decaen-13-yl)prop-2-en-1-one is sourced from PubChem (CID 171342386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).