(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride

C22H29ClN4O3 — CID 67022568

IUPAC(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;/h9-12,14,16,18,27H,5-8H2,1-4H3;1H/t14-,16-,18-;/m1./s1
InChIKeyLUNHENOJUZMYLP-AHFLGXKJSA-N
MW432.95 g/mol
LogP3.22
Rot. Bonds5

About (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride

(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride (PubChem CID 67022568) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
PubChem CID67022568
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
SMILESCCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;/h9-12,14,16,18,27H,5-8H2,1-4H3;1H/t14-,16-,18-;/m1./s1
InChIKeyLUNHENOJUZMYLP-AHFLGXKJSA-N
XLogP3.22
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The IUPAC name of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride (CID 67022568) is (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride.
What is the SMILES notation for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The canonical SMILES for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride is CCOc1cc2c(cc1OC)C(c1cnc(N(C)C)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.Cl.
What is the InChIKey of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
The InChIKey is LUNHENOJUZMYLP-AHFLGXKJSA-N. The full InChI is InChI=1S/C22H28N4O3.ClH/c1-5-29-20-9-15-16-8-14(27)6-7-18(16)25-21(17(15)10-19(20)28-4)13-11-23-22(24-12-13)26(2)3;/h9-12,14,16,18,27H,5-8H2,1-4H3;1H/t14-,16-,18-;/m1./s1.
What are the key properties of (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride?
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride is sourced from PubChem (CID 67022568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).