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

C27H33N5O3 — CID 118930334

IUPAC11-(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
SMILESCC(C)N1CCN(c2ccc3cc2OCCOCCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C27H33N5O3/c1-20(2)31-10-12-32(13-11-31)25-7-6-22-19-26(25)35-17-15-33-14-16-34-23-5-3-4-21(18-23)24-8-9-28-27(29-22)30-24/h3-9,18-20H,10-17H2,1-2H3,(H,28,29,30)
InChIKeyUYRPGFIDRRTWAH-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.21
Rot. Bonds2

About 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

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 (PubChem CID 118930334) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID118930334
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name11-(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
SMILESCC(C)N1CCN(c2ccc3cc2OCCOCCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C27H33N5O3/c1-20(2)31-10-12-32(13-11-31)25-7-6-22-19-26(25)35-17-15-33-14-16-34-23-5-3-4-21(18-23)24-8-9-28-27(29-22)30-24/h3-9,18-20H,10-17H2,1-2H3,(H,28,29,30)
InChIKeyUYRPGFIDRRTWAH-UHFFFAOYSA-N
XLogP4.21
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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-11-carboxylic acid
CID 118930345
(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
N',N'-diethyl-N-methyl-N-(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-nonaen-11-yl)ethane-1,2-diamine;N,N-dimethyl-3-[4-(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-nonaen-11-yl)piperazin-1-yl]propan-1-amine;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;11-(4-morpholin-4-ylpiperidin-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;N,N,N'-trimethyl-N'-(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-nonaen-11-yl)propane-1,3-diamine
CID 161298312
14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 73321221
(16E)-14-butan-2-yl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 70887150
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
(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
6-[4-(oxetan-3-yl)piperazin-1-yl]-8,11,14-trioxa-2,23,24-triazapentacyclo[13.8.4.13,7.018,26.021,25]octacosa-1(23),3(28),4,6,15(27),16,18(26),21,24-nonaene
CID 131974088
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
(16E)-14-cyclopropyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc3cc2OCCOCCOc2cccc(c2)-c2ccnc(n2)N3)CC1.
What is the InChIKey of 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?
The InChIKey is UYRPGFIDRRTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-20(2)31-10-12-32(13-11-31)25-7-6-22-19-26(25)35-17-15-33-14-16-34-23-5-3-4-21(18-23)24-8-9-28-27(29-22)30-24/h3-9,18-20H,10-17H2,1-2H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 475.59 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118930334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).