3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

C24H23N5O — CID 165016704

IUPAC3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1ncccc1C2
InChIInChI=1S/C24H23N5O/c1-3-29-23-17(13-28-29)10-16-5-4-8-26-22(16)20-7-6-15(2)9-19(20)14-30-21-11-18(23)12-27-24(21)25/h4-9,11-13H,3,10,14H2,1-2H3,(H2,25,27)
InChIKeyKNNRSDMZJGOGQQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.40
Rot. Bonds1

About 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine

3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 165016704) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
PubChem CID165016704
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine
SMILESCCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1ncccc1C2
InChIInChI=1S/C24H23N5O/c1-3-29-23-17(13-28-29)10-16-5-4-8-26-22(16)20-7-6-15(2)9-19(20)14-30-21-11-18(23)12-27-24(21)25/h4-9,11-13H,3,10,14H2,1-2H3,(H2,25,27)
InChIKeyKNNRSDMZJGOGQQ-UHFFFAOYSA-N
XLogP4.40
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine (CID 165016704) is 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is CCn1ncc2c1-c1cnc(N)c(c1)OCc1cc(C)ccc1-c1ncccc1C2.
What is the InChIKey of 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is KNNRSDMZJGOGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-3-29-23-17(13-28-29)10-16-5-4-8-26-22(16)20-7-6-15(2)9-19(20)14-30-21-11-18(23)12-27-24(21)25/h4-9,11-13H,3,10,14H2,1-2H3,(H2,25,27).
What are the key properties of 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine?
3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 397.48 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-17-methyl-21-oxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 165016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).