(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

C31H42N2O — CID 72710752

IUPAC(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
SMILESCc1cnccc1/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4
InChIInChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3/b7-6+/t21-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyDWEARRASECQSHP-YTQBCWRKSA-N
MW458.69 g/mol
LogP6.74
Rot. Bonds4

About (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine (PubChem CID 72710752) has the molecular formula C31H42N2O and a molecular weight of 458.69 g/mol. Its IUPAC name is (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
PubChem CID72710752
Molecular FormulaC31H42N2O
Molecular Weight458.69 g/mol
Exact Mass458.33
IUPAC Name(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
SMILESCc1cnccc1/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4
InChIInChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3/b7-6+/t21-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyDWEARRASECQSHP-YTQBCWRKSA-N
XLogP6.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine?
The IUPAC name of (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine (CID 72710752) is (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine.
What is the SMILES notation for (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine?
The canonical SMILES for (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine is Cc1cnccc1/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=CC[C@@H](N(C)C)C[C@]34CC[C@@]12O4.
What is the InChIKey of (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine?
The InChIKey is DWEARRASECQSHP-YTQBCWRKSA-N. The full InChI is InChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3/b7-6+/t21-,26-,27-,28-,29-,30-,31-/m1/s1.
What are the key properties of (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine?
(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine has a molecular weight of 458.69 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(E,2R)-4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine is sourced from PubChem (CID 72710752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).