(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

C26H30N6O2 — CID 58102629

IUPAC(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
SMILESC[C@@H]1NCCc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CNC1=O
InChIInChI=1S/C26H30N6O2/c1-18-25(33)29-17-21-16-22(5-6-24(21)32-11-13-34-14-12-32)30-26-28-10-8-23(31-26)20-4-2-3-19(15-20)7-9-27-18/h2-6,8,10,15-16,18,27H,7,9,11-14,17H2,1H3,(H,29,33)(H,28,30,31)/t18-/m0/s1
InChIKeyWRCXUOBQEIKDPV-SFHVURJKSA-N
MW458.57 g/mol
LogP2.87
Rot. Bonds1

About (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

(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 (PubChem CID 58102629) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58102629
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(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
SMILESC[C@@H]1NCCc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CNC1=O
InChIInChI=1S/C26H30N6O2/c1-18-25(33)29-17-21-16-22(5-6-24(21)32-11-13-34-14-12-32)30-26-28-10-8-23(31-26)20-4-2-3-19(15-20)7-9-27-18/h2-6,8,10,15-16,18,27H,7,9,11-14,17H2,1H3,(H,29,33)(H,28,30,31)/t18-/m0/s1
InChIKeyWRCXUOBQEIKDPV-SFHVURJKSA-N
XLogP2.87
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(15S)-15-benzyl-11-morpholin-4-yl-5,14,25-triazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8(24),9,11,19(23),20-nonaen-16-one
CID 58102515
2-[4-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl)piperazin-1-yl]ethanol
CID 73346757
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
11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930337
11-(4-propan-2-ylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930334
(15S)-24-methoxy-15-methyl-11-morpholin-4-yl-5,14,21,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8(28),9,11,23,25-nonaen-16-one
CID 58102686
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
11-[4-(cyclopropylmethyl)piperazin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930341
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
(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
CID 70804602

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NCCc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)CNC1=O.
What is the InChIKey of (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?
The InChIKey is WRCXUOBQEIKDPV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-25(33)29-17-21-16-22(5-6-24(21)32-11-13-34-14-12-32)30-26-28-10-8-23(31-26)20-4-2-3-19(15-20)7-9-27-18/h2-6,8,10,15-16,18,27H,7,9,11-14,17H2,1H3,(H,29,33)(H,28,30,31)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.57 g/mol, XLogP of 2.87, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58102629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).