(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol

C28H30N2O2 — CID 52943376

IUPAC(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C28H30N2O2/c31-22-9-8-19-13-26-28(32)15-21-12-20-6-1-2-7-24(20)29-25(21)16-27(28,23(19)14-22)10-11-30(26)17-18-4-3-5-18/h1-2,6-9,12,14,18,26,31-32H,3-5,10-11,13,15-17H2/t26-,27-,28-/m1/s1
InChIKeyXTQJMKKUNXFEFW-JCYYIGJDSA-N
MW426.56 g/mol
LogP4.14
Rot. Bonds2

About (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol

(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol (PubChem CID 52943376) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol.

Molecular Properties

Compound Name(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
PubChem CID52943376
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C28H30N2O2/c31-22-9-8-19-13-26-28(32)15-21-12-20-6-1-2-7-24(20)29-25(21)16-27(28,23(19)14-22)10-11-30(26)17-18-4-3-5-18/h1-2,6-9,12,14,18,26,31-32H,3-5,10-11,13,15-17H2/t26-,27-,28-/m1/s1
InChIKeyXTQJMKKUNXFEFW-JCYYIGJDSA-N
XLogP4.14
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol with MolForge

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Related Compounds

(1R,14S,15S)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 127032209
(1R,14S,15R)-25-(2-ethoxyethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol
CID 72735564
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
CID 24840146
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630
(1R,14S,15S)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-6,14,20-triol;hydrochloride
CID 71503289
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300

Frequently Asked Questions

What is the IUPAC name of (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol?
The IUPAC name of (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol (CID 52943376) is (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol.
What is the SMILES notation for (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol?
The canonical SMILES for (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol is Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol?
The InChIKey is XTQJMKKUNXFEFW-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H30N2O2/c31-22-9-8-19-13-26-28(32)15-21-12-20-6-1-2-7-24(20)29-25(21)16-27(28,23(19)14-22)10-11-30(26)17-18-4-3-5-18/h1-2,6-9,12,14,18,26,31-32H,3-5,10-11,13,15-17H2/t26-,27-,28-/m1/s1.
What are the key properties of (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol?
(1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol has a molecular weight of 426.56 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,15R)-25-(cyclobutylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaene-14,20-diol is sourced from PubChem (CID 52943376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).