(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine

C30H36N2O — CID 171343080

IUPAC(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine
SMILESCN(C)[C@@H]1C=CC2=CC3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,11,15-17,19,24-27H,8-10,12-14,18H2,1-3H3/t24?,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyNTGBUBFMPLBHRI-WLVLZNBSSA-N
MW440.63 g/mol
LogP6.26
Rot. Bonds2

About (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine

(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine (PubChem CID 171343080) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine.

Molecular Properties

Compound Name(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine
PubChem CID171343080
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine
SMILESCN(C)[C@@H]1C=CC2=CC3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,11,15-17,19,24-27H,8-10,12-14,18H2,1-3H3/t24?,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyNTGBUBFMPLBHRI-WLVLZNBSSA-N
XLogP6.26
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine?
The IUPAC name of (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine (CID 171343080) is (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine.
What is the SMILES notation for (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine?
The canonical SMILES for (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine is CN(C)[C@@H]1C=CC2=CC3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine?
The InChIKey is NTGBUBFMPLBHRI-WLVLZNBSSA-N. The full InChI is InChI=1S/C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,11,15-17,19,24-27H,8-10,12-14,18H2,1-3H3/t24?,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine?
(1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine has a molecular weight of 440.63 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-10,12-dien-14-amine is sourced from PubChem (CID 171343080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).