(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide

C17H23N3 — CID 118733690

IUPAC(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide
SMILES[H]/N=C(\N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12
InChIInChI=1S/C17H23N3/c18-17(19)20-3-7-8(4-20)14-10-6-2-1-5-9(10)13(7)15-11(5)12(6)16(14)15/h5-16H,1-4H2,(H3,18,19)/t5-,6+,7+,8-,9-,10+,11-,12+,13-,14+,15+,16-
InChIKeyXDBODLGBYWMBCF-YIRLMHOMSA-N
MW269.39 g/mol
LogP1.45
Rot. Bonds

About (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide

(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide (PubChem CID 118733690) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide
PubChem CID118733690
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide
SMILES[H]/N=C(\N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12
InChIInChI=1S/C17H23N3/c18-17(19)20-3-7-8(4-20)14-10-6-2-1-5-9(10)13(7)15-11(5)12(6)16(14)15/h5-16H,1-4H2,(H3,18,19)/t5-,6+,7+,8-,9-,10+,11-,12+,13-,14+,15+,16-
InChIKeyXDBODLGBYWMBCF-YIRLMHOMSA-N
XLogP1.45
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide?
The IUPAC name of (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide (CID 118733690) is (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide.
What is the SMILES notation for (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide?
The canonical SMILES for (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide is [H]/N=C(\N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12.
What is the InChIKey of (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide?
The InChIKey is XDBODLGBYWMBCF-YIRLMHOMSA-N. The full InChI is InChI=1S/C17H23N3/c18-17(19)20-3-7-8(4-20)14-10-6-2-1-5-9(10)13(7)15-11(5)12(6)16(14)15/h5-16H,1-4H2,(H3,18,19)/t5-,6+,7+,8-,9-,10+,11-,12+,13-,14+,15+,16-.
What are the key properties of (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide?
(1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide has a molecular weight of 269.39 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,6S,9R,10S,11S,12S,16R,17R)-14-azaheptacyclo[8.6.1.02,5.03,11.04,9.06,17.012,16]heptadecane-14-carboximidamide is sourced from PubChem (CID 118733690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).