3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one

C29H33N5O3 — CID 166871564

IUPAC3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
SMILESO=C1NCCCCOCc2cc(ccc2N2CCOCC2)Nc2ncc(C3CC3)c(n2)-c2ccc1cc2
InChIInChI=1S/C29H33N5O3/c35-28-22-7-5-21(6-8-22)27-25(20-3-4-20)18-31-29(33-27)32-24-9-10-26(34-12-15-36-16-13-34)23(17-24)19-37-14-2-1-11-30-28/h5-10,17-18,20H,1-4,11-16,19H2,(H,30,35)(H,31,32,33)
InChIKeyMAVDCESYLAAMHI-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.64
Rot. Bonds2

About 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one

3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one (PubChem CID 166871564) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one.

Molecular Properties

Compound Name3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
PubChem CID166871564
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
SMILESO=C1NCCCCOCc2cc(ccc2N2CCOCC2)Nc2ncc(C3CC3)c(n2)-c2ccc1cc2
InChIInChI=1S/C29H33N5O3/c35-28-22-7-5-21(6-8-22)27-25(20-3-4-20)18-31-29(33-27)32-24-9-10-26(34-12-15-36-16-13-34)23(17-24)19-37-14-2-1-11-30-28/h5-10,17-18,20H,1-4,11-16,19H2,(H,30,35)(H,31,32,33)
InChIKeyMAVDCESYLAAMHI-UHFFFAOYSA-N
XLogP4.64
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one with MolForge

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Related Compounds

3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002140
11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871917
11-morpholin-4-yl-5,7,14,19,23,33-hexazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(28),2(33),3,5,8(32),9,11,25(29),26-nonaen-18-one
CID 70804546
11-morpholin-4-yl-22-oxa-5,7,14,19,31-pentazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(26),2(31),3,5,8(30),9,11,23(27),24-nonaen-18-one
CID 70804689
24-amino-11-fluoro-14-oxa-5,7,19,23,27-pentazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002905
(16E)-11-morpholin-4-yl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750251
[4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25154641
23-amino-11-ethoxy-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002175
(16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 25154520
23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170003045
23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871845
(16S)-16-methyl-11-morpholin-4-yl-5,7,14,17,26-pentazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8(25),9,11,20(24),21-nonaen-15-one
CID 58102629

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?
The IUPAC name of 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one (CID 166871564) is 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one.
What is the SMILES notation for 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?
The canonical SMILES for 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one is O=C1NCCCCOCc2cc(ccc2N2CCOCC2)Nc2ncc(C3CC3)c(n2)-c2ccc1cc2.
What is the InChIKey of 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?
The InChIKey is MAVDCESYLAAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c35-28-22-7-5-21(6-8-22)27-25(20-3-4-20)18-31-29(33-27)32-24-9-10-26(34-12-15-36-16-13-34)23(17-24)19-37-14-2-1-11-30-28/h5-10,17-18,20H,1-4,11-16,19H2,(H,30,35)(H,31,32,33).
What are the key properties of 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?
3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one has a molecular weight of 499.62 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-11-morpholin-4-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one is sourced from PubChem (CID 166871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).