(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol

C27H28N2O2 — CID 90644257

IUPAC(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C27H28N2O2/c30-21-6-5-19-13-25-14-20-11-18-3-1-2-4-23(18)28-24(20)15-27(25,22(19)12-21)9-10-29(16-25)17-26(31)7-8-26/h1-6,11-12,30-31H,7-10,13-17H2/t25-,27-/m1/s1
InChIKeyKEMHLKRQXZCNPA-XNMGPUDCSA-N
MW412.53 g/mol
LogP3.75
Rot. Bonds2

About (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol

(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol (PubChem CID 90644257) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol.

Molecular Properties

Compound Name(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
PubChem CID90644257
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C27H28N2O2/c30-21-6-5-19-13-25-14-20-11-18-3-1-2-4-23(18)28-24(20)15-27(25,22(19)12-21)9-10-29(16-25)17-26(31)7-8-26/h1-6,11-12,30-31H,7-10,13-17H2/t25-,27-/m1/s1
InChIKeyKEMHLKRQXZCNPA-XNMGPUDCSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The IUPAC name of (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol (CID 90644257) is (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol.
What is the SMILES notation for (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The canonical SMILES for (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol is Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
The InChIKey is KEMHLKRQXZCNPA-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-21-6-5-19-13-25-14-20-11-18-3-1-2-4-23(18)28-24(20)15-27(25,22(19)12-21)9-10-29(16-25)17-26(31)7-8-26/h1-6,11-12,30-31H,7-10,13-17H2/t25-,27-/m1/s1.
What are the key properties of (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol?
(1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol has a molecular weight of 412.53 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-23-[(1-hydroxycyclopropyl)methyl]-11,23-diazahexacyclo[12.7.4.01,14.03,12.05,10.015,20]pentacosa-3,5,7,9,11,15(20),16,18-octaen-17-ol is sourced from PubChem (CID 90644257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).