(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

C23H32N4O3 — CID 110145454

IUPAC(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)Nc3cnn(CCN(C)C)c3)ccc1OC2(C)C
InChIInChI=1S/C23H32N4O3/c1-15-6-8-19-21(29-15)18-12-16(7-9-20(18)30-23(19,2)3)22(28)25-17-13-24-27(14-17)11-10-26(4)5/h7,9,12-15,19,21H,6,8,10-11H2,1-5H3,(H,25,28)/t15-,19-,21+/m1/s1
InChIKeyPMVDTKUNBORDPY-VMRPVKRXSA-N
MW412.53 g/mol
LogP3.72
Rot. Bonds5

About (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide

(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (PubChem CID 110145454) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.

Molecular Properties

Compound Name(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
PubChem CID110145454
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)Nc3cnn(CCN(C)C)c3)ccc1OC2(C)C
InChIInChI=1S/C23H32N4O3/c1-15-6-8-19-21(29-15)18-12-16(7-9-20(18)30-23(19,2)3)22(28)25-17-13-24-27(14-17)11-10-26(4)5/h7,9,12-15,19,21H,6,8,10-11H2,1-5H3,(H,25,28)/t15-,19-,21+/m1/s1
InChIKeyPMVDTKUNBORDPY-VMRPVKRXSA-N
XLogP3.72
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The IUPAC name of (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide (CID 110145454) is (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide.
What is the SMILES notation for (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The canonical SMILES for (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)Nc3cnn(CCN(C)C)c3)ccc1OC2(C)C.
What is the InChIKey of (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
The InChIKey is PMVDTKUNBORDPY-VMRPVKRXSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-6-8-19-21(29-15)18-12-16(7-9-20(18)30-23(19,2)3)22(28)25-17-13-24-27(14-17)11-10-26(4)5/h7,9,12-15,19,21H,6,8,10-11H2,1-5H3,(H,25,28)/t15-,19-,21+/m1/s1.
What are the key properties of (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide?
(2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide is sourced from PubChem (CID 110145454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).