(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

C20H33N3 — CID 162907017

IUPAC(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN[C@@H]2[C@@]2([C@H]3CCCCN3)C[C@@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C20H33N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h12,16-19,21-22H,1-11,13-14H2/t16-,17-,18-,19+,20+/m1/s1
InChIKeyBVSPPBKONISENN-UEDWAMCQSA-N
MW315.51 g/mol
LogP2.68
Rot. Bonds1

About (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (PubChem CID 162907017) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.

Molecular Properties

Compound Name(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
PubChem CID162907017
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
SMILESC1=C2CCCN[C@@H]2[C@@]2([C@H]3CCCCN3)C[C@@H]1[C@H]1CCCCN1C2
InChIInChI=1S/C20H33N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h12,16-19,21-22H,1-11,13-14H2/t16-,17-,18-,19+,20+/m1/s1
InChIKeyBVSPPBKONISENN-UEDWAMCQSA-N
XLogP2.68
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The IUPAC name of (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene (CID 162907017) is (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene.
What is the SMILES notation for (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The canonical SMILES for (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is C1=C2CCCN[C@@H]2[C@@]2([C@H]3CCCCN3)C[C@@H]1[C@H]1CCCCN1C2.
What is the InChIKey of (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
The InChIKey is BVSPPBKONISENN-UEDWAMCQSA-N. The full InChI is InChI=1S/C20H33N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h12,16-19,21-22H,1-11,13-14H2/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene?
(1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene has a molecular weight of 315.51 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene is sourced from PubChem (CID 162907017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).