1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one

C29H31N5O2 — CID 171349526

IUPAC1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIInChI=1S/C29H31N5O2/c1-3-28(35)34-18-10-6-4-5-9-17-33-20-23(22-11-7-8-12-26(22)33)24-15-16-30-29(31-24)32-25-19-21(34)13-14-27(25)36-2/h3,7-8,11-16,19-20H,1,4-6,9-10,17-18H2,2H3,(H,30,31,32)
InChIKeyDGNRLSVNVHHACI-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.33
Rot. Bonds2

About 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one

1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one (PubChem CID 171349526) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one
PubChem CID171349526
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIInChI=1S/C29H31N5O2/c1-3-28(35)34-18-10-6-4-5-9-17-33-20-23(22-11-7-8-12-26(22)33)24-15-16-30-29(31-24)32-25-19-21(34)13-14-27(25)36-2/h3,7-8,11-16,19-20H,1,4-6,9-10,17-18H2,2H3,(H,30,31,32)
InChIKeyDGNRLSVNVHHACI-UHFFFAOYSA-N
XLogP6.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.33
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-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-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-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one?
The IUPAC name of 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one (CID 171349526) is 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one?
The canonical SMILES for 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one is C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC.
What is the InChIKey of 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one?
The InChIKey is DGNRLSVNVHHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-28(35)34-18-10-6-4-5-9-17-33-20-23(22-11-7-8-12-26(22)33)24-15-16-30-29(31-24)32-25-19-21(34)13-14-27(25)36-2/h3,7-8,11-16,19-20H,1,4-6,9-10,17-18H2,2H3,(H,30,31,32).
What are the key properties of 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one?
1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one has a molecular weight of 481.60 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methoxy-5,7,13,21,30-pentazapentacyclo[19.6.1.12,6.18,12.022,27]triaconta-1(28),2(30),3,5,8,10,12(29),22,24,26-decaen-13-yl)prop-2-en-1-one is sourced from PubChem (CID 171349526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).