5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine

C17H26N2O2 — CID 21309088

IUPAC5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine
SMILESCOc1cccc2c1[C@@H]1CN(CCCCCN)C[C@H]1CO2
InChIInChI=1S/C17H26N2O2/c1-20-15-6-5-7-16-17(15)14-11-19(9-4-2-3-8-18)10-13(14)12-21-16/h5-7,13-14H,2-4,8-12,18H2,1H3/t13-,14+/m0/s1
InChIKeyFJVOAHRSRDMVHM-UONOGXRCSA-N
MW290.41 g/mol
LogP2.23
Rot. Bonds6

About 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine

5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine (PubChem CID 21309088) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine
PubChem CID21309088
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine
SMILESCOc1cccc2c1[C@@H]1CN(CCCCCN)C[C@H]1CO2
InChIInChI=1S/C17H26N2O2/c1-20-15-6-5-7-16-17(15)14-11-19(9-4-2-3-8-18)10-13(14)12-21-16/h5-7,13-14H,2-4,8-12,18H2,1H3/t13-,14+/m0/s1
InChIKeyFJVOAHRSRDMVHM-UONOGXRCSA-N
XLogP2.23
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione
CID 21308975
3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 15887917
1-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]pyrido[2,3-h]quinazoline-2,4-dione
CID 67569898
5-[4-[(3aR,9bS)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 15406247
3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 21308959
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-13-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 21308911
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrimido[5,4-h]quinazoline-2,4-dione
CID 70204878
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-10-chloro-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 21308916
3-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-pyrido[2,3-f]quinazoline-2,4-dione
CID 21309039
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308925
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308869
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 21309017

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine?
The IUPAC name of 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine (CID 21309088) is 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine.
What is the SMILES notation for 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine?
The canonical SMILES for 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine is COc1cccc2c1[C@@H]1CN(CCCCCN)C[C@H]1CO2.
What is the InChIKey of 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine?
The InChIKey is FJVOAHRSRDMVHM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-20-15-6-5-7-16-17(15)14-11-19(9-4-2-3-8-18)10-13(14)12-21-16/h5-7,13-14H,2-4,8-12,18H2,1H3/t13-,14+/m0/s1.
What are the key properties of 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine?
5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentan-1-amine is sourced from PubChem (CID 21309088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).