(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

C27H30N2O3 — CID 72735564

IUPAC(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
SMILESCCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C27H30N2O3/c1-2-32-12-11-29-10-9-26-17-24-20(13-19-5-3-4-6-23(19)28-24)16-27(26,31)25(29)14-18-7-8-21(30)15-22(18)26/h3-8,13,15,25,30-31H,2,9-12,14,16-17H2,1H3/t25-,26-,27-/m1/s1
InChIKeyFLSYAXDCNKMVBY-ZONZVBGPSA-N
MW430.55 g/mol
LogP3.38
Rot. Bonds4

About (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

(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 (PubChem CID 72735564) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72735564
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(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
SMILESCCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C27H30N2O3/c1-2-32-12-11-29-10-9-26-17-24-20(13-19-5-3-4-6-23(19)28-24)16-27(26,31)25(29)14-18-7-8-21(30)15-22(18)26/h3-8,13,15,25,30-31H,2,9-12,14,16-17H2,1H3/t25-,26-,27-/m1/s1
InChIKeyFLSYAXDCNKMVBY-ZONZVBGPSA-N
XLogP3.38
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
(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
(1R,9S,10R)-20-ethyl-9,15-dihydroxy-4,6,20-triazatetracyclo[8.7.3.01,9.012,17]icosa-12(17),13,15-triene-3,5-dione
CID 130198483
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-indazol-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423555
(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
CID 57399446
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanesulfonamide
CID 77107953
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(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
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(1R,10S,11R)-21-[2-(dimethylamino)ethyl]-10,16-dihydroxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
CID 130198547
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (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?
The InChIKey is FLSYAXDCNKMVBY-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-2-32-12-11-29-10-9-26-17-24-20(13-19-5-3-4-6-23(19)28-24)16-27(26,31)25(29)14-18-7-8-21(30)15-22(18)26/h3-8,13,15,25,30-31H,2,9-12,14,16-17H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.55 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72735564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).