(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene

C21H28N2 — CID 102035344

IUPAC(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene
SMILESCC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2CCCC[C@H](C3)[C@H]12
InChIInChI=1S/C21H28N2/c1-13(2)14-6-7-18-17(11-14)20-16-8-10-23-9-4-3-5-15(21(16)23)12-19(20)22-18/h6-7,11,13,15-16,21-22H,3-5,8-10,12H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyPZSAESWKRBIRLK-VWKPWSFCSA-N
MW308.47 g/mol
LogP4.81
Rot. Bonds1

About (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene

(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene (PubChem CID 102035344) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene
PubChem CID102035344
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene
SMILESCC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2CCCC[C@H](C3)[C@H]12
InChIInChI=1S/C21H28N2/c1-13(2)14-6-7-18-17(11-14)20-16-8-10-23-9-4-3-5-15(21(16)23)12-19(20)22-18/h6-7,11,13,15-16,21-22H,3-5,8-10,12H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyPZSAESWKRBIRLK-VWKPWSFCSA-N
XLogP4.81
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene?
The IUPAC name of (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene (CID 102035344) is (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene.
What is the SMILES notation for (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene?
The canonical SMILES for (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene is CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2CCCC[C@H](C3)[C@H]12.
What is the InChIKey of (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene?
The InChIKey is PZSAESWKRBIRLK-VWKPWSFCSA-N. The full InChI is InChI=1S/C21H28N2/c1-13(2)14-6-7-18-17(11-14)20-16-8-10-23-9-4-3-5-15(21(16)23)12-19(20)22-18/h6-7,11,13,15-16,21-22H,3-5,8-10,12H2,1-2H3/t15-,16+,21-/m1/s1.
What are the key properties of (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene?
(1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene has a molecular weight of 308.47 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,20R)-5-propan-2-yl-9,17-diazapentacyclo[10.7.1.02,10.03,8.017,20]icosa-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 102035344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).