(1S,14R,15R)-25-(cyclopentylmethyl)-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

C29H32N2O — CID 57399447

IUPAC(1S,14R,15R)-25-(cyclopentylmethyl)-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
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C29H32N2O/c32-23-10-9-20-15-28-25-14-22-13-21-7-3-4-8-26(21)30-27(22)17-29(25,24(20)16-23)11-12-31(28)18-19-5-1-2-6-19/h3-4,7-10,13,16,19,25,28,32H,1-2,5-6,11-12,14-15,17-18H2/t25-,28+,29+/m0/s1
InChIKeyYJJLLHJSPMLHJN-RFYMFKDESA-N
MW424.59 g/mol
LogP5.41
Rot. Bonds2

About (1S,14R,15R)-25-(cyclopentylmethyl)-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

(1S,14R,15R)-25-(cyclopentylmethyl)-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 (PubChem CID 57399447) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (1S,14R,15R)-25-(cyclopentylmethyl)-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.

Molecular Properties

Compound Name(1S,14R,15R)-25-(cyclopentylmethyl)-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
PubChem CID57399447
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(1S,14R,15R)-25-(cyclopentylmethyl)-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
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C29H32N2O/c32-23-10-9-20-15-28-25-14-22-13-21-7-3-4-8-26(21)30-27(22)17-29(25,24(20)16-23)11-12-31(28)18-19-5-1-2-6-19/h3-4,7-10,13,16,19,25,28,32H,1-2,5-6,11-12,14-15,17-18H2/t25-,28+,29+/m0/s1
InChIKeyYJJLLHJSPMLHJN-RFYMFKDESA-N
XLogP5.41
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R,15R)-25-(cyclopentylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-25-(cyclopentylmethyl)-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?
The IUPAC name of (1S,14R,15R)-25-(cyclopentylmethyl)-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 57399447) is (1S,14R,15R)-25-(cyclopentylmethyl)-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.
What is the SMILES notation for (1S,14R,15R)-25-(cyclopentylmethyl)-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?
The canonical SMILES for (1S,14R,15R)-25-(cyclopentylmethyl)-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 is Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R,15R)-25-(cyclopentylmethyl)-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?
The InChIKey is YJJLLHJSPMLHJN-RFYMFKDESA-N. The full InChI is InChI=1S/C29H32N2O/c32-23-10-9-20-15-28-25-14-22-13-21-7-3-4-8-26(21)30-27(22)17-29(25,24(20)16-23)11-12-31(28)18-19-5-1-2-6-19/h3-4,7-10,13,16,19,25,28,32H,1-2,5-6,11-12,14-15,17-18H2/t25-,28+,29+/m0/s1.
What are the key properties of (1S,14R,15R)-25-(cyclopentylmethyl)-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?
(1S,14R,15R)-25-(cyclopentylmethyl)-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 has a molecular weight of 424.59 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15R)-25-(cyclopentylmethyl)-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 is sourced from PubChem (CID 57399447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).