4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid

C27H29N3O6 — CID 146408971

IUPAC4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C27H29N3O6/c31-19-4-3-15-11-20-27(35)7-5-18(29-24(32)16-6-9-28-12-17(16)25(33)34)23-26(27,21(15)22(19)36-23)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,35H,1-2,5,7-8,10-11,13H2,(H,29,32)(H,33,34)/t18-,20-,23+,26+,27-/m1/s1
InChIKeyUBTCXBOQZOHTET-KQIADLJUSA-N
MW491.54 g/mol
LogP1.85
Rot. Bonds5

About 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid

4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 146408971) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID146408971
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C27H29N3O6/c31-19-4-3-15-11-20-27(35)7-5-18(29-24(32)16-6-9-28-12-17(16)25(33)34)23-26(27,21(15)22(19)36-23)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,35H,1-2,5,7-8,10-11,13H2,(H,29,32)(H,33,34)/t18-,20-,23+,26+,27-/m1/s1
InChIKeyUBTCXBOQZOHTET-KQIADLJUSA-N
XLogP1.85
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid (CID 146408971) is 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is UBTCXBOQZOHTET-KQIADLJUSA-N. The full InChI is InChI=1S/C27H29N3O6/c31-19-4-3-15-11-20-27(35)7-5-18(29-24(32)16-6-9-28-12-17(16)25(33)34)23-26(27,21(15)22(19)36-23)8-10-30(20)13-14-1-2-14/h3-4,6,9,12,14,18,20,23,31,35H,1-2,5,7-8,10-11,13H2,(H,29,32)(H,33,34)/t18-,20-,23+,26+,27-/m1/s1.
What are the key properties of 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid?
4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146408971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).