(1S,14R,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-octaen-20-ol

C28H30N2O — CID 57401208

IUPAC(1S,14R,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-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C28H30N2O/c31-22-9-8-19-14-27-24-13-21-12-20-6-1-2-7-25(20)29-26(21)16-28(24,23(19)15-22)10-11-30(27)17-18-4-3-5-18/h1-2,6-9,12,15,18,24,27,31H,3-5,10-11,13-14,16-17H2/t24-,27+,28+/m0/s1
InChIKeyYKWZMWSXXRXFPC-HNPKZYAISA-N
MW410.56 g/mol
LogP5.02
Rot. Bonds2

About (1S,14R,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-octaen-20-ol

(1S,14R,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-octaen-20-ol (PubChem CID 57401208) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is (1S,14R,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-octaen-20-ol.

Molecular Properties

Compound Name(1S,14R,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-octaen-20-ol
PubChem CID57401208
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name(1S,14R,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-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C28H30N2O/c31-22-9-8-19-14-27-24-13-21-12-20-6-1-2-7-25(20)29-26(21)16-28(24,23(19)15-22)10-11-30(27)17-18-4-3-5-18/h1-2,6-9,12,15,18,24,27,31H,3-5,10-11,13-14,16-17H2/t24-,27+,28+/m0/s1
InChIKeyYKWZMWSXXRXFPC-HNPKZYAISA-N
XLogP5.02
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R,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-octaen-20-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,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-octaen-20-ol?
The IUPAC name of (1S,14R,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-octaen-20-ol (CID 57401208) is (1S,14R,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-octaen-20-ol.
What is the SMILES notation for (1S,14R,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-octaen-20-ol?
The canonical SMILES for (1S,14R,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-octaen-20-ol is Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R,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-octaen-20-ol?
The InChIKey is YKWZMWSXXRXFPC-HNPKZYAISA-N. The full InChI is InChI=1S/C28H30N2O/c31-22-9-8-19-14-27-24-13-21-12-20-6-1-2-7-25(20)29-26(21)16-28(24,23(19)15-22)10-11-30(27)17-18-4-3-5-18/h1-2,6-9,12,15,18,24,27,31H,3-5,10-11,13-14,16-17H2/t24-,27+,28+/m0/s1.
What are the key properties of (1S,14R,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-octaen-20-ol?
(1S,14R,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-octaen-20-ol has a molecular weight of 410.56 g/mol, XLogP of 5.02, 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-(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-octaen-20-ol is sourced from PubChem (CID 57401208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).