16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C27H27N3O5 — CID 44588979

IUPAC16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESC#CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C
InChIInChI=1S/C27H27N3O5/c1-6-7-29(16(2)3)8-9-30-26-19-12-24-25(35-15-34-24)13-21(19)28-14-20(26)17-10-22(32-4)23(33-5)11-18(17)27(30)31/h1,10-14,16H,7-9,15H2,2-5H3
InChIKeyFHMQEHQVMOYHTE-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.79
Rot. Bonds7

About 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 44588979) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID44588979
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESC#CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C
InChIInChI=1S/C27H27N3O5/c1-6-7-29(16(2)3)8-9-30-26-19-12-24-25(35-15-34-24)13-21(19)28-14-20(26)17-10-22(32-4)23(33-5)11-18(17)27(30)31/h1,10-14,16H,7-9,15H2,2-5H3
InChIKeyFHMQEHQVMOYHTE-UHFFFAOYSA-N
XLogP3.79
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 44588979) is 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is C#CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C.
What is the InChIKey of 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is FHMQEHQVMOYHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-6-7-29(16(2)3)8-9-30-26-19-12-24-25(35-15-34-24)13-21(19)28-14-20(26)17-10-22(32-4)23(33-5)11-18(17)27(30)31/h1,10-14,16H,7-9,15H2,2-5H3.
What are the key properties of 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 473.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-[2-[propan-2-yl(prop-2-ynyl)amino]ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 44588979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).