(1S,14R,15R)-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-octaen-21-ol

C27H28N2O — CID 57394219

IUPAC(1S,14R,15R)-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-octaen-21-ol
SMILESOc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C27H28N2O/c30-25-7-3-5-19-14-24-21-13-20-12-18-4-1-2-6-22(18)28-23(20)15-27(21,26(19)25)10-11-29(24)16-17-8-9-17/h1-7,12,17,21,24,30H,8-11,13-16H2/t21-,24+,27-/m0/s1
InChIKeyYLZBDJILWFIFDQ-WBWMCNGVSA-N
MW396.53 g/mol
LogP4.63
Rot. Bonds2

About (1S,14R,15R)-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-octaen-21-ol

(1S,14R,15R)-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-octaen-21-ol (PubChem CID 57394219) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (1S,14R,15R)-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-octaen-21-ol.

Molecular Properties

Compound Name(1S,14R,15R)-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-octaen-21-ol
PubChem CID57394219
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(1S,14R,15R)-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-octaen-21-ol
SMILESOc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C27H28N2O/c30-25-7-3-5-19-14-24-21-13-20-12-18-4-1-2-6-22(18)28-23(20)15-27(21,26(19)25)10-11-29(24)16-17-8-9-17/h1-7,12,17,21,24,30H,8-11,13-16H2/t21-,24+,27-/m0/s1
InChIKeyYLZBDJILWFIFDQ-WBWMCNGVSA-N
XLogP4.63
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R,15R)-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-octaen-21-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-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-octaen-21-ol?
The IUPAC name of (1S,14R,15R)-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-octaen-21-ol (CID 57394219) is (1S,14R,15R)-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-octaen-21-ol.
What is the SMILES notation for (1S,14R,15R)-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-octaen-21-ol?
The canonical SMILES for (1S,14R,15R)-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-octaen-21-ol is Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R,15R)-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-octaen-21-ol?
The InChIKey is YLZBDJILWFIFDQ-WBWMCNGVSA-N. The full InChI is InChI=1S/C27H28N2O/c30-25-7-3-5-19-14-24-21-13-20-12-18-4-1-2-6-22(18)28-23(20)15-27(21,26(19)25)10-11-29(24)16-17-8-9-17/h1-7,12,17,21,24,30H,8-11,13-16H2/t21-,24+,27-/m0/s1.
What are the key properties of (1S,14R,15R)-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-octaen-21-ol?
(1S,14R,15R)-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-octaen-21-ol has a molecular weight of 396.53 g/mol, XLogP of 4.63, 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-(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-octaen-21-ol is sourced from PubChem (CID 57394219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).